Mrv0541 02241216292D          

  8  8  0  0  0  0            999 V2000
    1.0727    1.2383    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295    0.4125    0.0000 C   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
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000803

> <DATABASE_NAME>
foodb

> <SMILES>
SCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2

> <INCHI_KEY>
UENWRTRMUIOCKN-UHFFFAOYSA-N

> <FORMULA>
C7H8S

> <MOLECULAR_WEIGHT>
124.203

> <EXACT_MASS>
124.034670946

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.785797934410102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenylmethanethiol

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.4572654446666666

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.93118052784932

> <JCHEM_PKA_STRONGEST_BASIC>
-9.721234435270564

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.9025

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl mercaptan

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000803

> <GENERIC_NAME>
Phenylmethanethiol

$$$$