Mrv1572004251603012D          

  8  7  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    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
    0.0000    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
   -1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  5  8  1  4  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006640

> <DATABASE_NAME>
chemdb

> <SMILES>
CSSC=CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C6H12S2/c1-6(2)4-5-8-7-3/h4-6H,1-3H3

> <INCHI_KEY>
NNYHMALQRVQTNK-UHFFFAOYSA-N

> <FORMULA>
C6H12S2

> <MOLECULAR_WEIGHT>
148.28

> <EXACT_MASS>
148.038042734

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
16.790930067438055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-1-(methyldisulfanyl)but-1-ene

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
2.8189751553333338

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
45.67250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-1-(methyldisulfanyl)but-1-ene

> <JCHEM_VEBER_RULE>
1

> <NAME>
METHYL 3-METHYL-1-BUTENYL DISULFIDE

> <CAS>
233666-09-6

$$$$