Mrv0541 05061312422D
9 8 0 0 0 0 999 V2000
-0.8250 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 2.1434 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 5 1 0 0 0 0
8 4 1 0 0 0 0
8 6 1 0 0 0 0
8 7 1 0 0 0 0
9 7 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0041477
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC(CC)CS
> <INCHI_IDENTIFIER>
InChI=1S/C8H18S/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3
> <INCHI_KEY>
UCJMHYXRQZYNNL-UHFFFAOYSA-N
> <FORMULA>
C8H18S
> <MOLECULAR_WEIGHT>
146.294
> <EXACT_MASS>
146.112921266
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_AVERAGE_POLARIZABILITY>
19.061467702468654
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-ethylhexane-1-thiol
> <ALOGPS_LOGP>
4.93
> <JCHEM_LOGP>
3.7553701633333327
> <ALOGPS_LOGS>
-3.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.172761922440907
> <JCHEM_PKA_STRONGEST_BASIC>
-9.56925790974783
> <JCHEM_POLAR_SURFACE_AREA>
0
> <JCHEM_REFRACTIVITY>
46.4381
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.54e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-ethylhexane-1-thiol
> <JCHEM_VEBER_RULE>
1
$$$$