3-methylthiopropanol (YMDB01427)

Identification

YMDB ID

YMDB01427

Name

3-methylthiopropanol

Species

Saccharomyces cerevisiae

Strain

Brewer's yeast

Description

3-(Methylthio)-1-propanol, also known as methionol, belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. Based on a literature review a small amount of articles have been published on 3-(Methylthio)-1-propanol.

Structure

MOL SDF PDB SMILES InChI

Synonyms

1-Propanol, 3-(methylthio)-
3-(Methylsulfanyl)-1-propanol
3-(methylsulfanyl)propanol
3-(methylsulfanyl)propanol (methionol)
3-(Methylthio)-1-propanol
3-(Methylthio)propanol
3-(Methylthio)propyl alcohol
3-Hydroxypropyl methyl sulfide
3-Methylmercapto-1-propanol
3-methylthiopropyl alcohol
gamma-Methylmercaptopropyl alcohol
Methionol
3-Hydroxypropyl methyl sulphide
g-Methylmercaptopropyl alcohol
Γ-methylmercaptopropyl alcohol
3-(Methylsulfanyl)propan-1-ol
3-Methylsulfanyl-1-propanol
3-Methylsulfanyl-propan-1-ol
3-Methylthiopropanol
FEMA 3415
gamma-Hydroxypropyl methyl sulfide
laquo gammaraquo -Methylmercaptopropyl alcohol
Methyl 3-hydroxypropylsulfide
Methylmercaptopropanol

CAS number

505-10-2

Weight

Average: 106.187
Monoisotopic: 106.045235632

InChI Key

CZUGFKJYCPYHHV-UHFFFAOYSA-N

InChI

InChI=1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3

IUPAC Name

3-(methylsulfanyl)propan-1-ol

Traditional IUPAC Name

methionol

Chemical Formula

C₄H₁₀OS

SMILES

CSCCCO

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Dialkylthioethers

Direct Parent

Dialkylthioethers

Alternative Parents

Substituents

Dialkylthioether
Sulfenyl compound
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

aliphatic sulfide (CHEBI:49019 )
methyl sulfide (CHEBI:49019 )
an organosulfur compound (CPD-7037 )

Physical Properties

State

Not Available

Charge

Melting point

Not Available

Experimental Properties

Property	Value	Reference
Water Solubility	Not Available	PhysProp
LogP	Not Available	PhysProp

Predicted Properties

Property	Value	Source
Water Solubility	33.1 g/L	ALOGPS
logP	0.32	ALOGPS
logP	0.49	ChemAxon
logS	-0.51	ALOGPS
pKa (Strongest Acidic)	15.95	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	30.1 m³·mol⁻¹	ChemAxon
Polarizability	12.26 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations

extracellular

Organoleptic Properties

Flavour/Odour	Source
Onion	FDB008379
Potato	FDB008379
Soup	FDB008379
Sulfurous	FDB008379
Sweet	FDB008379
Vegetable	FDB008379

SMPDB Pathways

Not Available

KEGG Pathways

Not Available

SMPDB Reactions

Not Available

KEGG Reactions

Not Available

Concentrations

Intracellular Concentrations

Not Available

Extracellular Concentrations

Not Available

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4j-9100000000-a11a6dbaea6cd0cb9f50	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4j-9100000000-a11a6dbaea6cd0cb9f50	JSpectraViewer \| MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-06r2-9000000000-34c36a40670c8de33c28	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9300000000-41202754d4ee11ff7fcf	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-9500000000-49e15e6d1eaae7a037ba	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052u-9100000000-e136b908cf3f3fea1dd2	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-fa5649deb8a729215ea8	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4j-9500000000-8ae73a9d14b70bc1e6d2	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9100000000-061d0545db429dc401a1	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-06b804c9a42c5717d621	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4j-5900000000-6ec4872a4afc471bd842	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-e1d92d2a30bee517d754	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-e1d92d2a30bee517d754	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0bti-9300000000-aab7c279d9f8ea0430ff	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-7f90f96d9ac98281005a	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9000000000-51f17395e1d45c8b08f9	JSpectraViewer
MS	Mass Spectrum (Electron Ionization)	splash10-0a4i-9100000000-332b40f5beb6c58ca81f	JSpectraViewer \| MoNA
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer

References

References:

Antonelli, A., Castellari, L., Zambonelli, C., Carnacini, A. (1999). "Yeast influence on volatile composition of wines." J Agric Food Chem 47:1139-1144.10552428
Tsakiris, A., Koutinas, A. A., Psarianos, C., Kourkoutas, Y., Bekatorou, A. (2010). "A new process for wine production by penetration of yeast in uncrushed frozen grapes." Appl Biochem Biotechnol 162:1109-1121.20151225

Synthesis Reference:

Not Available

External Links:

Resource	Link
CHEBI ID	49019
HMDB ID	HMDB0031716
Pubchem Compound ID	10448
Kegg ID	Not Available
ChemSpider ID	10016
FOODB ID	FDB008379
Wikipedia ID	Not Available
BioCyc ID	Not Available

Structure for #<Compound:0xad74bfc8>