Mrv0541 05061310462D
12 11 0 0 0 0 999 V2000
-2.5559 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1599 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5559 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8414 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7309 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1270 -0.3020 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 -0.7145 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -0.3020 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 2 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>
FDB018453
> <DATABASE_NAME>
foodb
> <SMILES>
CCC(SS\C=C\C)S\C=C/C
> <INCHI_IDENTIFIER>
InChI=1S/C9H16S3/c1-4-7-10-9(6-3)12-11-8-5-2/h4-5,7-9H,6H2,1-3H3/b7-4-,8-5+
> <INCHI_KEY>
YFTPKQUIYROJDX-DKBJKEKUSA-N
> <FORMULA>
C9H16S3
> <MOLECULAR_WEIGHT>
220.418
> <EXACT_MASS>
220.041412582
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_AVERAGE_POLARIZABILITY>
24.55929029318954
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1E)-1-({1-[(1Z)-prop-1-en-1-ylsulfanyl]propyl}disulfanyl)prop-1-ene
> <ALOGPS_LOGP>
4.89
> <JCHEM_LOGP>
4.179532120333333
> <ALOGPS_LOGS>
-4.10
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0
> <JCHEM_REFRACTIVITY>
67.3583
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.77e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1-({1-[(1Z)-prop-1-en-1-ylsulfanyl]propyl}disulfanyl)prop-1-ene
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB018453
> <GENERIC_NAME>
1-Propenyl 1-(1-propenylthio)propyl disulfide
$$$$