Mrv1652309042000242D
9 8 0 0 0 0 999 V2000
1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000418
> <DATABASE_NAME>
M2MDB
> <SMILES>
CSCCC(=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)
> <INCHI_KEY>
SXFSQZDSUWACKX-UHFFFAOYSA-N
> <FORMULA>
C5H8O3S
> <MOLECULAR_WEIGHT>
148.18
> <EXACT_MASS>
148.019414812
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
14.212411248449321
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-(methylsulfanyl)-2-oxobutanoic acid
> <ALOGPS_LOGP>
-0.07
> <JCHEM_LOGP>
1.1240172496666667
> <ALOGPS_LOGS>
-1.30
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
19.823095177292476
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.303792429217063
> <JCHEM_PKA_STRONGEST_BASIC>
-9.673901775734686
> <JCHEM_POLAR_SURFACE_AREA>
54.37
> <JCHEM_REFRACTIVITY>
35.0709
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.44e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-oxo-4-thiomethylbutyric acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB01553
> <GENERIC_NAME>
2-Oxo-4-methylthiobutanoic acid
$$$$