Mrv1572004191602582D          

  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
    1.4289   -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
    0.7145   -0.4125    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010381

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(S)=CC=C1

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

> <INCHI_KEY>
QMVAZEHZOPDGHA-UHFFFAOYSA-N

> <FORMULA>
C7H8OS

> <MOLECULAR_WEIGHT>
140.2

> <EXACT_MASS>
140.029586052

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
14.902415237897154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methoxybenzene-1-thiol

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
1.90878173

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.159892575732429

> <JCHEM_PKA_STRONGEST_BASIC>
-4.829980636106135

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
40.531

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methoxy thiophenol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Benzenethiol, 3-methoxy-

> <CAS>
15570-12-4

$$$$