Mrv1652309042000342D
10 9 0 0 0 0 999 V2000
14.1458 -12.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9945 -11.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7117 -12.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8542 -12.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2885 -12.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5713 -11.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1371 -11.7315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2885 -12.9669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5713 -10.9039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4287 -11.7315 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
3 10 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 8 2 0 0 0 0
5 6 1 0 0 0 0
6 9 1 0 0 0 0
M END
> <DATABASE_ID>
FDB028796
> <DATABASE_NAME>
foodb
> <SMILES>
CSCCC(=O)C(\O)=C\O
> <INCHI_IDENTIFIER>
InChI=1S/C6H10O3S/c1-10-3-2-5(8)6(9)4-7/h4,7,9H,2-3H2,1H3/b6-4-
> <INCHI_KEY>
CILXJJLQPTUUSS-XQRVVYSFSA-N
> <FORMULA>
C6H10O3S
> <MOLECULAR_WEIGHT>
162.207
> <EXACT_MASS>
162.035064876
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
16.294051900205332
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1Z)-1,2-dihydroxy-5-(methylsulfanyl)pent-1-en-3-one
> <ALOGPS_LOGP>
0.07
> <JCHEM_LOGP>
0.8116459593333338
> <ALOGPS_LOGS>
-1.27
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.558186339804077
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.30665894402364
> <JCHEM_PKA_STRONGEST_BASIC>
-3.967606300887529
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
41.8688
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.75e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1Z)-1,2-dihydroxy-5-(methylsulfanyl)pent-1-en-3-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB028796
> <GENERIC_NAME>
1,2-Dihydroxy-3-keto-5-methylthiopentene
$$$$