Mrv0541 02241208222D          

  9  8  0  0  0  0            999 V2000
   -1.7731   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706   -0.2055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    0.2055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911   -1.0305    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  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
M  END
> <DATABASE_ID>
CHEM027077

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCSS(=O)\C=C/C

> <INCHI_IDENTIFIER>
InChI=1S/C6H12OS2/c1-3-5-8-9(7)6-4-2/h4,6H,3,5H2,1-2H3/b6-4-

> <INCHI_KEY>
PQPRIQKDDOEUMO-XQRVVYSFSA-N

> <FORMULA>
C6H12OS2

> <MOLECULAR_WEIGHT>
164.289

> <EXACT_MASS>
164.032956386

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.37753932918365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[(1Z)-prop-1-ene-1-sulfinyl]sulfanyl}propane

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
2.4375000000000004

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.565909971150538

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
45.172900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[(1Z)-prop-1-ene-1-sulfinyl]sulfanyl}propane

> <JCHEM_VEBER_RULE>
1

> <NAME>
S-Propyl 1-propenesulfinothioate

> <CAS>
143063-27-8

> <SYNONYMS>
R-Propyl 1-propenesulfinothioate

> <TYPES>
PFAS; Phytotoxin

$$$$