Mrv1652305271900092D          

  7  6  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    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 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
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01478

> <DATABASE_NAME>
YMDB

> <SMILES>
CC(C)SC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C6H14S/c1-5(2)7-6(3)4/h5-6H,1-4H3

> <INCHI_KEY>
XYWDPYKBIRQXQS-UHFFFAOYSA-N

> <FORMULA>
C6H14S

> <MOLECULAR_WEIGHT>
118.24

> <EXACT_MASS>
118.081621138

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.894019049112703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(propan-2-ylsulfanyl)propane

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.3552336030000003

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
37.423300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dimethyl-3-thiapentane

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB01478

> <GENERIC_NAME>
Diisopropyl sulfide

> <SYNONYMS>
2-(Isopropylsulfanyl)propane; 2-(isopropylthio)propane; 2,2'-Thiobispropane; 2,4-Dimethyl-3-thiapentane; Diisopropyl sulphide; Isopropyl sulfide; Propane, 2, 2'-thiobis-; Propane, 2,2'-thiobis-

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