Mrv1652305271900092D          

  4  3  0  0  0  0            999 V2000
    2.3643    0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2982

> <DATABASE_NAME>
t3db

> <SMILES>
CS(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H6OS/c1-4(2)3/h1-2H3

> <INCHI_KEY>
IAZDPXIOMUYVGZ-UHFFFAOYSA-N

> <FORMULA>
C2H6OS

> <MOLECULAR_WEIGHT>
78.133

> <EXACT_MASS>
78.013935504

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
7.907572341408355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methanesulfinylmethane

> <ALOGPS_LOGP>
-1.09

> <JCHEM_LOGP>
-1.407865647333333

> <ALOGPS_LOGS>
-0.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.980512777159161

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
20.7254

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl sulfoxide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2982

> <NAME>
Dimethyl sulfoxide

> <CAS>
67-68-5

> <SYNONYMS>
(CH3)2SO; (methylsulfinyl)methane; Dimethyl sulfoxixde; Dimethyl sulfur oxide; Dimethyl sulphoxide; Dimethyl sulpoxide; Dimethyli sulfoxidum; Dimethylsulfoxid; Dimethylsulfoxyde; Dimetil sulfoxido; DMSO; Methylsulfinylmethane; Rimso-50; S(O)Me2; Sulfinylbis(methane)

> <TYPES>
Organic Compound; Solvent; Drug; Food Toxin; Analgesic, Non-Narcotic; Free Radical Scavenger; Metabolite; Cryoprotective Agent; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$