4793 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 35 36 17 16 16 15 8 8 8 8 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 3 4 4 5 5 6 7 8 9 9 9 10 10 11 11 12 14 14 15 15 16 16 18 18 18 19 19 19 20 20 20 21 21 21 17 4 11 4 6 7 12 13 18 19 13 10 11 13 12 14 22 23 15 16 24 17 25 17 26 20 27 28 21 29 30 34 35 36 31 32 33 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 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 35 36 2 6.8335 6.1936 7.1441 5.5443 7.4548 8.0946 7.1279 5.5443 4.5981 5.855 4.5981 6.1279 3.732 3.732 2.866 2.866 8.4333 8.3009 8.744 9.2514 5.8344 5.2411 3.732 3.732 2.3291 8.4539 9.0471 7.6812 8.2135 9.0588 9.8407 9.444 9.3333 8.9366 8.1546 -3.0096 -0.0482 1.213 0.9024 -2.8144 1.8529 0.5917 -2.0096 -1.2049 -1.5096 -0.2544 -2.5096 -2.0096 -1.0096 -3.0096 -1.5096 -2.5096 2.0591 -0.3868 3.0096 -0.6975 0.3653 -0.167 -0.3896 -3.6296 -1.1996 1.4394 1.9718 -0.4074 -1.0006 -1.2868 -0.8901 -0.1081 2.817 3.599 3.2022 8 8 8 8 8 8 8 8 8 8 5 5 9 9 10 10 12 14 15 16 12 13 10 13 12 14 15 16 17 17 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 418 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 00000371C0723802640000000000000000000000000160000000300000000000000058010000001E0600002000080EA19026B2CE830005108800244258008208002127000888000F6E880E2622C5B39B8D322864C61158E8079040000000004001000010000000800200002000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 6-chloro-3-[(diethoxyphosphinothioylthio)methyl]-1,3-benzoxazol-2-one IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 6-chloranyl-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 6-chloro-3-[(diethoxythiophosphorylthio)methyl]-1,3-benzoxazol-2-one InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 IOUNQDKNJZEDEP-UHFFFAOYSA-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 2012.02.08 366.986864 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C12H15ClNO4PS2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 367.808562 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 105 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 366.986864 21 0 0 0 0 0 0 0 1 1