Mrv0541 05061308562D
10 9 0 0 0 0 999 V2000
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 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 4 1 0 0 0 0
7 5 2 0 0 0 0
8 6 2 0 0 0 0
9 4 1 0 0 0 0
9 5 1 0 0 0 0
10 3 1 0 0 0 0
10 6 1 0 0 0 0
M END
> <DATABASE_ID>
FDB015062
> <DATABASE_NAME>
foodb
> <SMILES>
CSC(=O)C(C)OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H10O3S/c1-4(6(8)10-3)9-5(2)7/h4H,1-3H3
> <INCHI_KEY>
BYXWIZRQYXPTSL-UHFFFAOYSA-N
> <FORMULA>
C6H10O3S
> <MOLECULAR_WEIGHT>
162.207
> <EXACT_MASS>
162.035064876
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
15.934828123525143
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-(methylsulfanyl)-1-oxopropan-2-yl acetate
> <ALOGPS_LOGP>
0.89
> <JCHEM_LOGP>
0.8698194553333332
> <ALOGPS_LOGS>
-1.28
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.296198389324842
> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005
> <JCHEM_REFRACTIVITY>
39.05610000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.43e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-(methylsulfanyl)-1-oxopropan-2-yl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015062
> <GENERIC_NAME>
1-(Methylsulfanyl)-1-oxopropan-2-yl acetate
$$$$