Mrv1572004221603552D          

  6  5  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017398

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)CS

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O2S/c1-5-3(4)2-6/h6H,2H2,1H3

> <INCHI_KEY>
MKIJJIMOAABWGF-UHFFFAOYSA-N

> <FORMULA>
C3H6O2S

> <MOLECULAR_WEIGHT>
106.14

> <EXACT_MASS>
106.008850607

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
10.232151737075842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-sulfanylacetate

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.14911376299999993

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.328120433090389

> <JCHEM_PKA_STRONGEST_BASIC>
-7.144162301774941

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
25.242

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl thioglycolate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Methyl thioglycolate

> <CAS>
2365-48-2

$$$$