Mrv1652306031609142D          

  8  7  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    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
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045415

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10OS2/c1-4(2)3-6-5(7)8/h4H,3H2,1-2H3,(H,7,8)

> <INCHI_KEY>
KOVPITHBHSZRLT-UHFFFAOYSA-N

> <FORMULA>
C5H10OS2

> <MOLECULAR_WEIGHT>
150.25

> <EXACT_MASS>
150.01730729

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
16.012483618653416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropyl sulfanylmethanethioate

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
3.043632535

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.140125732722045

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
42.4162

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylpropyl sulfanylmethanethioate

> <JCHEM_VEBER_RULE>
1

> <NAME>
O-isobutyl dithiocarbonate

> <CAS>
13001-46-2

$$$$