Mrv0541 02241205022D          

 11 11  0  0  0  0            999 V2000
    1.6145   -2.2438    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -1.6626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1007

> <DATABASE_NAME>
t3db

> <SMILES>
SC(=S)NC1CCS(=O)(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO2S3/c7-11(8)2-1-4(3-11)6-5(9)10/h4H,1-3H2,(H2,6,9,10)

> <INCHI_KEY>
UEKOYEYXLALUCZ-UHFFFAOYSA-N

> <FORMULA>
C5H9NO2S3

> <MOLECULAR_WEIGHT>
211.325

> <EXACT_MASS>
210.979540607

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.06297629345203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1,1-dioxo-1λ⁶-thiolan-3-yl)amino]methanedithioic acid

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
-0.14974763066666655

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.636033878684248

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0293806621617025

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
51.1728

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1,1-dioxo-1λ⁶-thiolan-3-yl)amino]methanedithioic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1007

> <NAME>
Sulfocarbathione

> <CAS>
114654-31-8

> <SYNONYMS>
Sulfocarbathion; Sulfocarbathion k; Sulphocarbathione

> <TYPES>
Organic Compound; Pesticide; Amine; Carbamate; Synthetic Compound

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