637915
  Mrv0541 12191220592D          

 13 12  0  0  0  0            999 V2000
    2.3645    0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522   -0.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637    0.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    0.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -0.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006721

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(SC([H])([H])[H])=C(\[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C4H8S/c1-3-4-5-2/h3-4H,1-2H3/b4-3+

> <INCHI_KEY>
YJOGCMRDEUBRJD-ONEGZZNKSA-N

> <FORMULA>
C4H8S

> <MOLECULAR_WEIGHT>
88.171

> <EXACT_MASS>
88.034670946

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.418729788019379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.7268500403333336

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
28.4984

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
METHYL 1-PROPENYL SULFIDE

> <CAS>
10152-77-9

> <SYNONYMS>
(1E)-1-(methylthio)prop-1-ene

$$$$