Mrv0541 02241217452D          

  8  8  0  0  0  0            999 V2000
    1.0717    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000804

> <DATABASE_NAME>
foodb

> <SMILES>
CC1=C(S)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8S/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3

> <INCHI_KEY>
LXUNZSDDXMPKLP-UHFFFAOYSA-N

> <FORMULA>
C7H8S

> <MOLECULAR_WEIGHT>
124.203

> <EXACT_MASS>
124.034670946

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.886572843078477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylbenzene-1-thiol

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.579874385

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.783131872653404

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
39.109

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylbenzenethiol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000804

> <GENERIC_NAME>
2-Methylbenzenethiol

$$$$