Mrv0541 05061306242D
8 7 0 0 0 0 999 V2000
-2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3349 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
1.6204 0.7145 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
0.9059 1.1270 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 0.7145 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
7 4 1 0 0 0 0
8 6 1 0 0 0 0
8 7 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0032180
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCSSCC
> <INCHI_IDENTIFIER>
InChI=1S/C6H14S2/c1-3-5-6-8-7-4-2/h3-6H2,1-2H3
> <INCHI_KEY>
QEYJAENSRLNDFW-UHFFFAOYSA-N
> <FORMULA>
C6H14S2
> <MOLECULAR_WEIGHT>
150.305
> <EXACT_MASS>
150.053691828
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_AVERAGE_POLARIZABILITY>
18.110307517792695
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-(ethyldisulfanyl)butane
> <ALOGPS_LOGP>
3.59
> <JCHEM_LOGP>
2.979314166
> <ALOGPS_LOGS>
-3.02
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0
> <JCHEM_REFRACTIVITY>
45.7138
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.44e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-(ethyldisulfanyl)butane
> <JCHEM_VEBER_RULE>
1
$$$$