9570290
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6
1
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6
-1
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15
10
19
1
1
1
5
255
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5.9641
5.4641
6.3301
4.9641
4.5981
4.5981
2
3.9641
6.3301
3.732
7.1962
3.4641
4.5981
2.866
3.732
4.5981
2.866
3.732
2.866
6.1181
5.7196
3.3815
4.0718
7.5062
7.7331
6.8862
4.001
3.1541
2.9272
5.135
2.3291
5.135
2.3291
3.732
0.634
1.5
2
2.366
1
0
0.5
2.366
3
-1.5
3.5
3.232
-2
-2
-0.5
-3
-3
-3.5
0
3.5826
2.8923
2.154
1.7554
2.9631
3.81
4.0369
3.542
3.769
2.922
-1.69
-1.69
-3.31
-3.31
-4.12
8
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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
389
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
6
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
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371C0733002400000000000000000000000000000000000300000000000000000010000001E00040020000C08A19802320080100110B0072062000002000020000008880020009808A0A280111080200020800008880F0080800E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
(Z)-N-diethoxyphosphinothioyloxybenzimidoyl cyanide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2Z)-2-diethoxyphosphinothioyloxyimino-2-phenylacetonitrile
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
(Z)-N-diethoxyphosphinothioyloxybenzenecarboximidoyl cyanide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2Z)-2-diethoxyphosphinothioyloxyimino-2-phenyl-ethanenitrile
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2Z)-2-diethoxythiophosphoryloximino-2-phenyl-acetonitrile
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
ATROHALUCMTWTB-WYMLVPIESA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
298.0541
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C12H15N2O3PS
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
298.297862
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOP(=S)(OCC)ON=C(C#N)C1=CC=CC=C1
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOP(=S)(OCC)O/N=C(\C#N)/C1=CC=CC=C1
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
95.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
298.0541
19
0
0
0
1
1
0
0
1
1