Mrv0541 02241209522D          

  9  8  0  0  0  0            999 V2000
   -1.7732   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0306    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706   -0.2056    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    0.2056    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    1.0306    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
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027076

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCS(=O)S\C=C/C

> <INCHI_IDENTIFIER>
InChI=1S/C6H12OS2/c1-3-5-8-9(7)6-4-2/h3,5H,4,6H2,1-2H3/b5-3-

> <INCHI_KEY>
XLVMWOFYTFNDKM-HYXAFXHYSA-N

> <FORMULA>
C6H12OS2

> <MOLECULAR_WEIGHT>
164.289

> <EXACT_MASS>
164.032956386

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.376889052682035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
2.2427000000000006

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.723633168215118

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
45.283300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.34e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
S-1-Propenyl 1-propanesulfinothioate

> <CAS>
119052-98-1

> <SYNONYMS>
R-1-Propenyl 1-propanesulfinothioate

> <TYPES>
PFAS; Phytotoxin

$$$$