Mrv0541 05061308472D
10 10 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
0.0157 1.7274 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
0.9803 -0.1553 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
0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4652 -0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0198 0.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1198 1.7274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 3 2 0 0 0 0
5 4 1 0 0 0 0
6 2 1 0 0 0 0
6 5 1 0 0 0 0
7 4 1 0 0 0 0
8 5 2 0 0 0 0
9 6 1 0 0 0 0
10 3 1 0 0 0 0
10 6 1 0 0 0 0
M END
> <DATABASE_ID>
FDB014686
> <DATABASE_NAME>
foodb
> <SMILES>
CC1=C(O)C(=O)C(C)(O)S1
> <INCHI_IDENTIFIER>
InChI=1S/C6H8O3S/c1-3-4(7)5(8)6(2,9)10-3/h7,9H,1-2H3
> <INCHI_KEY>
JYMIRUWYSKOKRU-UHFFFAOYSA-N
> <FORMULA>
C6H8O3S
> <MOLECULAR_WEIGHT>
160.191
> <EXACT_MASS>
160.019414812
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
15.11283488325964
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,4-dihydroxy-2,5-dimethyl-2,3-dihydrothiophen-3-one
> <ALOGPS_LOGP>
-0.29
> <JCHEM_LOGP>
0.30457795166666646
> <ALOGPS_LOGS>
-0.84
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.433992792101602
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.517699019072126
> <JCHEM_PKA_STRONGEST_BASIC>
-4.155539051682163
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
41.1751
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.31e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,4-dihydroxy-2,5-dimethylthiophen-3-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB014686
> <GENERIC_NAME>
Thiacremonone
$$$$