Mrv1652306031609022D          

  9  8  0  0  0  0            999 V2000
    4.3974   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    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
    1.5395   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    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  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045300

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CCOC(S)=S

> <INCHI_IDENTIFIER>
InChI=1S/C6H12OS2/c1-5(2)3-4-7-6(8)9/h5H,3-4H2,1-2H3,(H,8,9)

> <INCHI_KEY>
CONMNFZLRNYHIQ-UHFFFAOYSA-N

> <FORMULA>
C6H12OS2

> <MOLECULAR_WEIGHT>
164.28

> <EXACT_MASS>
164.032957354

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
18.066751544562166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methylbutyl sulfanylmethanethioate

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.41024747

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1406586731104467

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
47.0942

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbutyl sulfanylmethanethioate

> <JCHEM_VEBER_RULE>
1

> <NAME>
isopentyl dithiocarbonate

> <CAS>
928-70-1

$$$$