Mrv0541 05061312322D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021197

> <DATABASE_NAME>
foodb

> <SMILES>
CSC1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8OS/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3

> <INCHI_KEY>
SOOARYARZPXNAL-UHFFFAOYSA-N

> <FORMULA>
C7H8OS

> <MOLECULAR_WEIGHT>
140.203

> <EXACT_MASS>
140.029585568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.7038195090336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(methylsulfanyl)phenol

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
2.2978976326666665

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.220107219931753

> <JCHEM_PKA_STRONGEST_BASIC>
-5.834162809642598

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
40.7978

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(methylsulfanyl)phenol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB021197

> <GENERIC_NAME>
2-(Methylthio)phenol

$$$$