Mrv1652305261923552D
10 10 0 0 0 0 999 V2000
-1.3721 0.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1967 0.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4523 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7858 -0.6349 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.1207 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4061 -0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3084 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0231 -0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7377 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4523 -0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 2 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB01514
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCCC1=CC=CS1
> <INCHI_IDENTIFIER>
InChI=1S/C9H14S/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3
> <INCHI_KEY>
NOYVOSGVFSEKPR-UHFFFAOYSA-N
> <FORMULA>
C9H14S
> <MOLECULAR_WEIGHT>
154.272
> <EXACT_MASS>
154.081621138
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
18.761520225412518
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-pentylthiophene
> <ALOGPS_LOGP>
4.39
> <JCHEM_LOGP>
4.177823238333333
> <ALOGPS_LOGS>
-3.44
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
46.5471
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.67e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-pentylthiophene
> <JCHEM_VEBER_RULE>
1
> <YMDB_ID>
YMDB01514
> <GENERIC_NAME>
2-Pentylthiophene
> <SYNONYMS>
1-methylbutylthiophene; 2-n-Amylthiophene; 2-n-Pentylthiophene
$$$$