Mrv0541 05061306312D          

  4  3  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
    0.8250    0.0000    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
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006778

> <DATABASE_NAME>
chemdb

> <SMILES>
CSCS

> <INCHI_IDENTIFIER>
InChI=1S/C2H6S2/c1-4-2-3/h3H,2H2,1H3

> <INCHI_KEY>
IXBUFAUQDFHNGI-UHFFFAOYSA-N

> <FORMULA>
C2H6S2

> <MOLECULAR_WEIGHT>
94.199

> <EXACT_MASS>
93.991091572

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.271274426148462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(methylsulfanyl)methanethiol

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.430204009

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.691354687702866

> <JCHEM_PKA_STRONGEST_BASIC>
-9.928115488355814

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
26.356500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(methylsulfanyl)methanethiol

> <JCHEM_VEBER_RULE>
1

> <NAME>
METHYLTHIOMETHYLMERCAPTAN

> <CAS>
29414-47-9

$$$$