Mrv0541 05061306292D
10 9 0 0 0 0 999 V2000
2.9980 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7138 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2849 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9993 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 3.3809 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
5 4 1 0 0 0 0
7 6 1 0 0 0 0
8 5 1 0 0 0 0
8 6 1 0 0 0 0
9 2 1 0 0 0 0
9 7 1 0 0 0 0
8 10 1 6 0 0 0
M END
> <DATABASE_ID>
HMDB0032380
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCC[C@H](S)CCOC
> <INCHI_IDENTIFIER>
InChI=1S/C8H18OS/c1-3-4-5-8(10)6-7-9-2/h8,10H,3-7H2,1-2H3/t8-/m0/s1
> <INCHI_KEY>
HRYCNFLXCKVTER-QMMMGPOBSA-N
> <FORMULA>
C8H18OS
> <MOLECULAR_WEIGHT>
162.293
> <EXACT_MASS>
162.107835888
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
20.166119723269723
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3S)-1-methoxyheptane-3-thiol
> <ALOGPS_LOGP>
3.24
> <JCHEM_LOGP>
2.470233343333333
> <ALOGPS_LOGS>
-3.37
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.046246414339322
> <JCHEM_PKA_STRONGEST_BASIC>
-4.101059689692069
> <JCHEM_POLAR_SURFACE_AREA>
9.23
> <JCHEM_REFRACTIVITY>
48.39280000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.96e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S)-1-methoxyheptane-3-thiol
> <JCHEM_VEBER_RULE>
1
$$$$