Mrv0541 05061306532D
12 11 0 0 0 0 999 V2000
6.2388 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5243 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
3.3809 1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8099 1.1270 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
3.3809 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0954 0.7145 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 1.1270 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 0.7145 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 2 1 0 0 0 0
6 3 1 0 0 0 0
7 4 2 0 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
10 9 1 0 0 0 0
11 8 1 0 0 0 0
12 9 1 0 0 0 0
12 11 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011034
> <DATABASE_NAME>
foodb
> <SMILES>
CCCSSC(CC)S\C=C\C
> <INCHI_IDENTIFIER>
InChI=1S/C9H18S3/c1-4-7-10-9(6-3)12-11-8-5-2/h4,7,9H,5-6,8H2,1-3H3/b7-4+
> <INCHI_KEY>
HWAMRUBZEUCVAJ-QPJJXVBHSA-N
> <FORMULA>
C9H18S3
> <MOLECULAR_WEIGHT>
222.434
> <EXACT_MASS>
222.057062646
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_AVERAGE_POLARIZABILITY>
25.344681707599904
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-[(1E)-prop-1-en-1-ylsulfanyl]-1-(propyldisulfanyl)propane
> <ALOGPS_LOGP>
4.82
> <JCHEM_LOGP>
4.295906506999999
> <ALOGPS_LOGS>
-4.13
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0
> <JCHEM_REFRACTIVITY>
67.2274
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.65e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-[(1E)-prop-1-en-1-ylsulfanyl]-1-(propyldisulfanyl)propane
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB011034
> <GENERIC_NAME>
1-(1-Propenylthio)propyl propyl disulfide
$$$$