Mrv1533005141521392D
7 6 0 0 0 0 999 V2000
-0.1914 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 1.1270 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0
0.5230 1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
M CHG 1 2 1
M END
> <DATABASE_ID>
HMDB0304127
> <DATABASE_NAME>
hmdb
> <SMILES>
C[S+](C)CCC=O
> <INCHI_IDENTIFIER>
InChI=1S/C5H11OS/c1-7(2)5-3-4-6/h4H,3,5H2,1-2H3/q+1
> <INCHI_KEY>
OISJAAYQHIBAQP-UHFFFAOYSA-N
> <FORMULA>
C5H11OS
> <MOLECULAR_WEIGHT>
119.2
> <EXACT_MASS>
119.052512568
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
13.426529979125272
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
dimethyl(3-oxopropyl)sulfanium
> <ALOGPS_LOGP>
1.60
> <JCHEM_LOGP>
-0.6246288805426119
> <ALOGPS_LOGS>
-2.00
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
16.48392364863842
> <JCHEM_PKA_STRONGEST_BASIC>
-7.0302177071236684
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
32.3109
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.56e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
dimethyl(3-oxopropyl)sulfanium
> <JCHEM_VEBER_RULE>
1
$$$$