Mrv1533007301516502D
13 12 0 0 0 0 999 V2000
-3.7125 -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
-2.8875 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -1.4289 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -0.7145 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -2.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 H 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 2 0 0 0 0
6 4 2 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
9 8 1 0 0 0 0
10 3 1 0 0 0 0
11 4 1 0 0 0 0
12 5 1 0 0 0 0
13 6 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0302184
> <DATABASE_NAME>
hmdb
> <SMILES>
[H]\C(C)=C(\[H])SSS\C([H])=C(/[H])C
> <INCHI_IDENTIFIER>
InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-6H,1-2H3/b5-3+,6-4+
> <INCHI_KEY>
RWAJLLGQYHTAMT-GGWOSOGESA-N
> <FORMULA>
C6H10S3
> <MOLECULAR_WEIGHT>
178.33
> <EXACT_MASS>
177.994463844
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
18.412518396723073
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
bis[(1E)-prop-1-en-1-yl]trisulfane
> <ALOGPS_LOGP>
3.46
> <JCHEM_LOGP>
3.4189176663333334
> <ALOGPS_LOGS>
-3.02
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
51.6544
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.72e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
bis[(1E)-prop-1-en-1-yl]trisulfane
> <JCHEM_VEBER_RULE>
1
$$$$