Mrv0541 05061310282D
13 12 0 0 0 0 999 V2000
-0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 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
11 8 1 0 0 0 0
11 10 2 0 0 0 0
12 10 2 0 0 0 0
13 1 1 0 0 0 0
13 9 1 0 0 0 0
M END
> <DATABASE_ID>
FDB017805
> <DATABASE_NAME>
foodb
> <SMILES>
CSCCCCCCCCN=C=S
> <INCHI_IDENTIFIER>
InChI=1S/C10H19NS2/c1-13-9-7-5-3-2-4-6-8-11-10-12/h2-9H2,1H3
> <INCHI_KEY>
BFBMDZOSZQDEKW-UHFFFAOYSA-N
> <FORMULA>
C10H19NS2
> <MOLECULAR_WEIGHT>
217.395
> <EXACT_MASS>
217.095890993
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
27.104229206226677
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-isothiocyanato-8-(methylsulfanyl)octane
> <ALOGPS_LOGP>
4.89
> <JCHEM_LOGP>
4.3735237179999995
> <ALOGPS_LOGS>
-4.83
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9211001915356665
> <JCHEM_POLAR_SURFACE_AREA>
12.36
> <JCHEM_REFRACTIVITY>
66.215
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.19e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-isothiocyanato-8-(methylsulfanyl)octane
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB017805
> <GENERIC_NAME>
1-Isothiocyanato-8-(methylthio)octane
$$$$