Mrv0541 05061309512D
10 9 0 0 0 0 999 V2000
1.3480 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6349 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4914 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9204 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4914 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9204 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.2059 -0.3020 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 2 1 0 0 0 0
6 3 1 0 0 0 0
7 4 2 0 0 0 0
8 5 2 0 0 0 0
9 4 1 0 0 0 0
9 6 1 0 0 0 0
10 5 1 0 0 0 0
10 6 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016635
> <DATABASE_NAME>
foodb
> <SMILES>
CC(SC(C)=O)SC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H10O2S2/c1-4(7)9-6(3)10-5(2)8/h6H,1-3H3
> <INCHI_KEY>
LYDNSJZGZJIMLH-UHFFFAOYSA-N
> <FORMULA>
C6H10O2S2
> <MOLECULAR_WEIGHT>
178.272
> <EXACT_MASS>
178.012220944
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
17.90963156651096
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-{[1-(acetylsulfanyl)ethyl]sulfanyl}ethan-1-one
> <ALOGPS_LOGP>
1.43
> <JCHEM_LOGP>
0.9268697953333334
> <ALOGPS_LOGS>
-1.98
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-5.758879808970327
> <JCHEM_POLAR_SURFACE_AREA>
34.14
> <JCHEM_REFRACTIVITY>
45.43920000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.86e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-{[1-(acetylsulfanyl)ethyl]sulfanyl}ethanone
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB016635
> <GENERIC_NAME>
S,S'-Ethylidene dithioacetate
$$$$