Mrv0541 02241212382D
8 7 0 0 0 0 999 V2000
-3.8893 3.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1748 3.8598 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.4603 3.4473 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.7459 3.8598 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0314 3.4473 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.3169 3.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3975 3.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1120 3.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0302197
> <DATABASE_NAME>
hmdb
> <SMILES>
CSSSS\C=C\C
> <INCHI_IDENTIFIER>
InChI=1S/C4H8S4/c1-3-4-6-8-7-5-2/h3-4H,1-2H3/b4-3+
> <INCHI_KEY>
JVAMVFJAZPOUHO-ONEGZZNKSA-N
> <FORMULA>
C4H8S4
> <MOLECULAR_WEIGHT>
184.366
> <EXACT_MASS>
183.950883016
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_AVERAGE_POLARIZABILITY>
18.05340810417178
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-methyl-4-[(1E)-prop-1-en-1-yl]tetrasulfane
> <ALOGPS_LOGP>
2.38
> <JCHEM_LOGP>
3.276184481333334
> <ALOGPS_LOGS>
-2.77
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0
> <JCHEM_REFRACTIVITY>
48.0345
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.12e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-4-[(1E)-prop-1-en-1-yl]tetrasulfane
> <JCHEM_VEBER_RULE>
1
$$$$