Mrv1533004241521592D          

  6  5  0  0  0  0            999 V2000
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016012

> <DATABASE_NAME>
chemdb

> <SMILES>
COS(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3

> <INCHI_KEY>
MBABOKRGFJTBAE-UHFFFAOYSA-N

> <FORMULA>
C2H6O3S

> <MOLECULAR_WEIGHT>
110.13

> <EXACT_MASS>
110.003765227

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.595048934039378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl methanesulfonate

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-0.5824128463333333

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
21.0138

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl methanesulfonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methyl methanesulfonate

> <CAS>
66-27-3

$$$$