Mrv1652307301920042D
11 10 0 0 0 0 999 V2000
-3.6020 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1138 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1730 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7441 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0296 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3993 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4586 -2.1434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3993 -2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6849 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4586 -2.9684 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 3 1 0 0 0 0
6 5 1 0 0 0 0
7 2 1 0 0 0 0
8 4 1 0 0 0 0
8 5 1 0 0 0 0
9 7 2 0 0 0 0
10 6 1 0 0 0 0
10 7 1 0 0 0 0
8 11 1 1 0 0 0
M END
> <DATABASE_ID>
FDB018447
> <DATABASE_NAME>
foodb
> <SMILES>
CCC[C@H](S)CCOC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3/t8-/m0/s1
> <INCHI_KEY>
JUCARGIKESIVLB-QMMMGPOBSA-N
> <FORMULA>
C8H16O2S
> <MOLECULAR_WEIGHT>
176.27
> <EXACT_MASS>
176.087100929
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
27
> <JCHEM_AVERAGE_POLARIZABILITY>
20.17375395637778
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3S)-3-sulfanylhexyl acetate
> <JCHEM_LOGP>
1.8236635849999998
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.04614512034316
> <JCHEM_PKA_STRONGEST_BASIC>
-6.9938913665179205
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
48.1921
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-sulfanylhexyl acetate
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB018447
> <GENERIC_NAME>
(S)-3-Mercaptohexyl acetate
$$$$