Mrv0541 05061307112D
8 8 0 0 0 0 999 V2000
-0.3297 -0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.9393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8843 0.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -0.1553 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 2 0 0 0 0
5 4 1 0 0 0 0
6 4 2 0 0 0 0
7 5 1 0 0 0 0
8 2 1 0 0 0 0
8 3 1 0 0 0 0
M END
> <DATABASE_ID>
NP0337332
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1=C(O)C(=O)CS1
> <INCHI_IDENTIFIER>
InChI=1S/C5H6O2S/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3
> <INCHI_KEY>
GIVVLEIYPVKDNV-UHFFFAOYSA-N
> <FORMULA>
C5H6O2S
> <MOLECULAR_WEIGHT>
130.165
> <EXACT_MASS>
130.008850126
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
12.362526041211062
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-hydroxy-5-methyl-2,3-dihydrothiophen-3-one
> <ALOGPS_LOGP>
-0.02
> <JCHEM_LOGP>
0.11636073233333322
> <ALOGPS_LOGS>
-0.61
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.471360276277206
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.966440802150346
> <JCHEM_PKA_STRONGEST_BASIC>
-4.126254534160638
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
34.9732
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.19e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-5-methyl-2H-thiophen-3-one
> <JCHEM_VEBER_RULE>
1
$$$$