Mrv2104 06072104262D          

  7  6  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    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
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000771

> <DATABASE_NAME>
phytohub

> <SMILES>
CS(=O)SCC=C

> <INCHI_IDENTIFIER>
InChI=1/C4H8OS2/c1-3-4-6-7(2)5/h3H,1,4H2,2H3

> <INCHI_KEY>
BBZQGJLFMJHRSD-UHFFFAOYNA-N

> <FORMULA>
C4H8OS2

> <MOLECULAR_WEIGHT>
136.23

> <EXACT_MASS>
136.001657226

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.638997816620037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
1.1564

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.598599105501019

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
35.852900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e+01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$