Mrv0541 05061305472D          

  4  3  0  0  0  0            999 V2000
   -1.3608   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033    0.5767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    0.5767    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007663

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(S)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4)

> <INCHI_KEY>
DUYAAUVXQSMXQP-UHFFFAOYSA-N

> <FORMULA>
C2H4OS

> <MOLECULAR_WEIGHT>
76.118

> <EXACT_MASS>
75.99828544

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
7.250941254051985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethanethioic S-acid

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
0.29016863866666653

> <ALOGPS_LOGS>
-0.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.624545717190478

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
19.0575

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
schiff reagent

> <JCHEM_VEBER_RULE>
1

> <NAME>
THIOACETIC ACID

> <CAS>
507-09-5

> <SYNONYMS>
Ethanethioic acid

$$$$