Mrv1652306031606092D          

 10 10  0  0  0  0            999 V2000
   -1.4289    0.0000    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 Cl  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   -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  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042751

> <DATABASE_NAME>
chemdb

> <SMILES>
CS(=O)C1=CC=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7ClOS/c1-10(9)7-4-2-3-6(8)5-7/h2-5H,1H3

> <INCHI_KEY>
FTZNJCGVVUVWFH-UHFFFAOYSA-N

> <FORMULA>
C7H7ClOS

> <MOLECULAR_WEIGHT>
174.64

> <EXACT_MASS>
173.9906137

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
16.801913538119763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chloro-3-methanesulfinylbenzene

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
1.3107051306666666

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.352845595672964

> <JCHEM_PKA_STRONGEST_BASIC>
-8.140153520165118

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
45.224399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-chloro-3-methanesulfinylbenzene

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-Chlorophenylmethylsulfoxide

> <CAS>
13150-73-7

$$$$