Mrv0541 05061306542D
12 11 0 0 0 0 999 V2000
-3.0789 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3513 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4934 -2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3645 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6368 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9224 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -1.0164 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2079 -1.4289 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4934 -1.0164 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 1 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>
FDB011066
> <DATABASE_NAME>
foodb
> <SMILES>
CCCSC(CC)SS\C=C\C
> <INCHI_IDENTIFIER>
InChI=1S/C9H18S3/c1-4-7-10-9(6-3)12-11-8-5-2/h5,8-9H,4,6-7H2,1-3H3/b8-5+
> <INCHI_KEY>
ZJSMHYXMALNRQK-VMPITWQZSA-N
> <FORMULA>
C9H18S3
> <MOLECULAR_WEIGHT>
222.434
> <EXACT_MASS>
222.057062646
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_AVERAGE_POLARIZABILITY>
25.381673711814976
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1E)-1-{[1-(propylsulfanyl)propyl]disulfanyl}prop-1-ene
> <ALOGPS_LOGP>
4.84
> <JCHEM_LOGP>
4.451813967
> <ALOGPS_LOGS>
-4.12
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0
> <JCHEM_REFRACTIVITY>
67.07339999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.67e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1-{[1-(propylsulfanyl)propyl]disulfanyl}prop-1-ene
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB011066
> <GENERIC_NAME>
(E)-1-Propenyl 1-(propylthio)propyl disulfide
$$$$