878
  Mrv0541 02231219402D          

  2  1  0  0  0  0            999 V2000
    2.0928   -0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB03227

> <DATABASE_NAME>
hmdb

> <SMILES>
CS

> <INCHI_IDENTIFIER>
InChI=1S/CH4S/c1-2/h2H,1H3

> <INCHI_KEY>
LSDPWZHWYPCBBB-UHFFFAOYSA-N

> <FORMULA>
CH4S

> <MOLECULAR_WEIGHT>
48.107

> <EXACT_MASS>
48.003370818

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
5.334205728542362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methanethiol

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
0.8365702916666667

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.3368127837657

> <JCHEM_PKA_STRONGEST_BASIC>
-9.443798292525575

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
14.2407

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methanethiol

> <JCHEM_VEBER_RULE>
1

> <HMDB_ID>
HMDB03227

> <GENERIC_NAME>
Methanethiol

> <SYNONYMS>
CH3SH; Mercaptan methylique; Mercaptomethane; Methanethiol; Methanethiole; Methanthiol; Methvtiolo; Methyl mercaptan; Methyl sulfhydrate; Methyl thioalcohol; Methylmercaptaan; Metilmercaptano; Thiomethane; Thiomethanol

$$$$
