9570290 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 15 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 2 3 4 5 8 9 6 15 19 11 20 21 12 22 23 13 14 15 24 25 26 27 28 29 16 30 17 31 19 18 32 18 33 34 2 1 1 1 1 1 1 2 3 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 6 -1 5 15 10 19 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 5.9641 5.4641 6.3301 4.9641 4.5981 4.5981 2 6.3301 3.9641 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 3 2.366 -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 8 8 8 8 8 10 10 13 14 16 17 13 14 16 17 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 389 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0733002400000000000000000000000000000000000300000000000000000010000001E00040020000C08A19802320080100110B0072062000002000020000008880020009808A0A280111080200020800008880F0080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-N-diethoxyphosphinothioyloxybenzimidoyl cyanide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z)-2-diethoxyphosphinothioyloxyimino-2-phenylacetonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>Z</I>)-<I>N</I>-diethoxyphosphinothioyloxybenzenecarboximidoyl cyanide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-N-diethoxyphosphinothioyloxybenzenecarboximidoyl cyanide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z)-2-diethoxyphosphinothioyloxyimino-2-phenyl-ethanenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z)-2-diethoxythiophosphoryloximino-2-phenyl-acetonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 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 1.0.6 InChI iupac.org 2021.10.14 ATROHALUCMTWTB-WYMLVPIESA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.05410052 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H15N2O3PS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOP(=S)(OCC)ON=C(C#N)C1=CC=CC=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOP(=S)(OCC)O/N=C(\C#N)/C1=CC=CC=C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 95.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.05410052 19 0 0 0 1 1 0 0 1 -1