Mrv2104 05262318552D
8 7 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
3.3809 1.1270 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
0.5230 1.1270 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
1.9520 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 1.9520 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
4 3 1 0 0 0 0
5 3 1 0 0 0 0
6 5 2 0 0 0 0
7 2 1 0 0 0 0
7 5 1 0 0 0 0
8 4 1 0 0 0 0
M END
> <DATABASE_ID>
NP0338612
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC(=O)CC(C)S
> <INCHI_IDENTIFIER>
InChI=1/C5H10O2S/c1-4(8)3-5(6)7-2/h4,8H,3H2,1-2H3
> <INCHI_KEY>
BHDKXXOGPCSBQI-UHFFFAOYNA-N
> <FORMULA>
C5H10O2S
> <MOLECULAR_WEIGHT>
134.19
> <EXACT_MASS>
134.040150736
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
14.006703917738847
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl 3-sulfanylbutanoate
> <JCHEM_LOGP>
0.9064794883333329
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.005973166004607
> <JCHEM_PKA_STRONGEST_BASIC>
-7.035983099376312
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
34.31100000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-mercaptobutanoate
> <JCHEM_VEBER_RULE>
1
$$$$