38988460 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 37 38 39 40 41 16 15 8 8 8 7 6 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 1 1 1 1 1 1 1 1 2 2 2 2 3 4 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 15 19 3 4 5 6 10 13 7 21 8 9 20 22 23 24 25 26 27 12 14 12 15 17 28 18 29 30 16 31 16 32 33 34 35 36 37 38 39 40 41 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 4 6 2 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 37 38 39 40 41 3.732 4.5981 3.732 4.0981 5.0981 5.4641 5.4641 6.3301 4.5981 3.732 2.866 2.866 3.0981 4.5981 3.732 4.5981 2 2.5981 4.5981 6.001 6.001 6.6401 6.8671 6.0201 4.9081 4.0611 4.2881 2.3291 2.5155 3.2057 5.135 5.135 1.69 1.4631 2.31 3.135 2.2881 2.0611 4.2881 5.135 4.9081 -3 1.5 1 2.366 0.634 2 3 3.5 3.5 0 -1.5 -0.5 2.366 -0.5 -2 -1.5 -2 3.232 -3.5 2.69 1.69 2.9631 3.81 4.0369 4.0369 3.81 2.9631 -0.19 2.154 1.7554 -0.19 -1.81 -1.4631 -2.31 -2.5369 3.542 3.769 2.922 -4.0369 -3.81 -2.9631 6 8 8 8 8 8 8 2 10 10 11 11 14 15 4 12 14 12 15 16 16 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 314 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0723002400000000000000000000000000000000000300000000000000000010000001E04108020000C2CE1D806B20780400118804220420080020000202810088898060888082622A0111280300024D01108880780C0100E00800100000400000100020000080000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[ethoxy-(3-methyl-4-methylsulfanyl-phenoxy)phosphoryl]propan-2-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[ethoxy-[3-methyl-4-(methylthio)phenoxy]phosphoryl]-2-propanamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[ethoxy-(3-methyl-4-methylsulfanylphenoxy)phosphoryl]propan-2-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[ethoxy-(3-methyl-4-methylsulfanylphenoxy)phosphoryl]propan-2-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[ethoxy-(3-methyl-4-methylsulfanyl-phenoxy)phosphoryl]propan-2-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [ethoxy-[3-methyl-4-(methylthio)phenoxy]phosphoryl]-isopropyl-amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)/t18-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZCJPOPBZHLUFHF-SFHVURJKSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 303.10580174 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H22NO3PS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 303.36 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)SC)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCO[P@@](=O)(NC(C)C)OC1=CC(=C(C=C1)SC)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 72.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 303.10580174 19 1 1 0 0 0 0 0 1 -1