Mrv0541 02241212372D          

  7  6  0  0  0  0            999 V2000
    0.9821    0.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123   -0.2223    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185    0.2070    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -0.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204    0.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123   -1.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514   -0.1406    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
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025342

> <DATABASE_NAME>
chemdb

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

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

> <INCHI_KEY>
FCQZRAVPZFRUNA-ONEGZZNKSA-N

> <FORMULA>
C4H8OS2

> <MOLECULAR_WEIGHT>
136.236

> <EXACT_MASS>
136.001656258

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.565372847256024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-1-(methanesulfinylsulfanyl)prop-1-ene

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
1.3072000000000004

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.686599608540178

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
36.0937

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1-(methanesulfinylsulfanyl)prop-1-ene

> <JCHEM_VEBER_RULE>
1

> <NAME>
Propenyl methyl thiosulfinate

> <SYNONYMS>
trans-1-Propenyl methyl thiosulfinate

$$$$