1614172
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255
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3.732
8.1097
5.4641
6.4641
4.4641
5.4641
2.866
2.866
3.732
2.866
4.5981
5.4641
6.3301
4.5981
6.3301
2
7.1962
5.4641
7.3007
8.2788
3.732
8.7788
2.654
2.2554
3.9441
4.3426
3.0781
3.4766
6.8671
1.69
1.4631
2.31
6.8399
8.531
9.3954
-0.5
-0.0933
3.5
2.5
2.5
-0.5
2
-2
-1.5
-3
0
1.5
0
1
1
-3.5
-0.5
2.5
-1.4945
-1.7024
1.5
-0.8364
-1.4174
-2.1077
-2.0826
-1.3923
-3.5826
-2.8923
1.31
-2.9631
-3.81
-4.0369
-1.9094
-2.2688
-0.7716
8
8
8
8
8
8
8
8
8
8
8
2
2
6
6
11
12
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22
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13
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
407
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
0
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371C07301806000000000000000000000000001200000002C000000000000000001E000001D04000000000C08855E10B28192081008B40724624400A3D0A0610A3048983830649808A0E2E09191842008608000E8C80F1080C00E80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-butylsulfanyl-6-(2-thienyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-(butylthio)-6-thiophen-2-yl-4-(trifluoromethyl)-3-pyridinecarbonitrile
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-butylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-butylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-(butylthio)-6-(2-thienyl)-4-(trifluoromethyl)nicotinonitrile
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C15H13F3N2S2/c1-2-3-6-22-14-10(9-19)11(15(16,17)18)8-12(20-14)13-5-4-7-21-13/h4-5,7-8H,2-3,6H2,1H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
ZCDOPORFZFKMIC-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
342.047225
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C15H13F3N2S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
342.40233
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCCSC1=C(C(=CC(=N1)C2=CC=CS2)C(F)(F)F)C#N
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCCSC1=C(C(=CC(=N1)C2=CC=CS2)C(F)(F)F)C#N
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
90.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
342.047225
22
0
0
0
0
0
0
0
1
1