Mrv0541 02241212372D          

  7  6  0  0  0  0            999 V2000
   -0.8989    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844    3.2116    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    2.7991    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445    3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735    3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    1.9741    0.0000 O   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025333

> <DATABASE_NAME>
chemdb

> <SMILES>
CSS(=O)\C=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C4H8OS2/c1-3-4-7(5)6-2/h3-4H,1-2H3/b4-3+

> <INCHI_KEY>
LXYFYPXBSIMFKX-ONEGZZNKSA-N

> <FORMULA>
C4H8OS2

> <MOLECULAR_WEIGHT>
136.236

> <EXACT_MASS>
136.001656258

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.796401533074288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1E)-prop-1-ene-1-sulfinyl]sulfanyl}methane

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
1.6616000000000002

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.556943318738613

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
35.9281

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(1E)-prop-1-ene-1-sulfinyl]sulfanyl}methane

> <JCHEM_VEBER_RULE>
1

> <NAME>
Methyl-1-propenyl thiosulfinate

> <SYNONYMS>
Methyl-trans-1-propenyl thiosulfinate

> <TYPES>
PFAS; Phytotoxin

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