Mrv0541 02241216272D          

 10 10  0  0  0  0            999 V2000
   -0.3715   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328   -1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715    1.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155   -0.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  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  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000883

> <DATABASE_NAME>
foodb

> <SMILES>
CSC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8OS/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3

> <INCHI_KEY>
RQVWTMCUTHKGCM-UHFFFAOYSA-N

> <FORMULA>
C8H8OS

> <MOLECULAR_WEIGHT>
152.214

> <EXACT_MASS>
152.029585568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.918582863150228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(methylsulfanyl)(phenyl)methanone

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
2.731352287

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.00786995824927

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
44.379000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(methylsulfanyl)(phenyl)methanone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000883

> <GENERIC_NAME>
S-Methyl benzenecarbothioate

$$$$