Mrv0541 05061305592D          

  6  5  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008136

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)=CCS

> <INCHI_IDENTIFIER>
InChI=1S/C5H10S/c1-5(2)3-4-6/h3,6H,4H2,1-2H3

> <INCHI_KEY>
GYDPOKGOQFTYGW-UHFFFAOYSA-N

> <FORMULA>
C5H10S

> <MOLECULAR_WEIGHT>
102.198

> <EXACT_MASS>
102.05032101

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.50221049657155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbut-2-ene-1-thiol

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.094038417

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.998697060923645

> <JCHEM_PKA_STRONGEST_BASIC>
-9.700074235537578

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
33.4081

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbut-2-ene-1-thiol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008136

> <GENERIC_NAME>
3-Methyl-2-butene-1-thiol

$$$$