143828 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 16 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 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 9 9 10 10 10 11 12 12 14 14 14 15 15 15 16 16 16 13 16 8 14 11 15 6 25 26 6 7 17 18 10 19 8 9 12 11 20 21 22 23 13 13 24 27 28 29 30 31 32 33 34 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 6 4 5 10 19 3 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 4.5981 2.866 6.3301 5.4641 4.5981 5.4641 4.5981 3.732 5.4641 6.3301 5.4641 3.732 4.5981 2 7.1962 3.732 4.386 3.9875 6.001 6.001 6.0201 6.8671 6.6401 3.1951 6.001 4.9272 1.69 1.4631 2.31 7.5062 7.7331 6.8862 3.422 3.1951 4.042 -2.655 0.345 -1.655 2.845 1.345 1.845 0.345 -0.155 -0.155 1.345 -1.155 -1.155 -1.655 -0.155 -1.155 -3.155 1.9276 1.2373 2.155 0.155 0.8081 1.035 1.8819 -1.465 3.155 3.155 0.3819 -0.465 -0.6919 -1.6919 -0.845 -0.6181 -2.6181 -3.465 -3.6919 3 8 8 8 8 8 8 6 7 7 8 9 11 12 4 8 9 12 11 13 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 204 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0723000400000000000000000000000000000000000300000000000000000010000001E04100000000C2CC1D806B2078040040880022042000002080020281000889A0608880C2622A4B11B80302024D01108A807F0D0B10E11000104000820002200020800104000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,5-dimethoxy-4-methylsulfanyl-phenyl)propan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2,5-dimethoxy-4-(methylthio)phenyl]-2-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,5-dimethoxy-4-methylsulfanylphenyl)propan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,5-dimethoxy-4-methylsulfanylphenyl)propan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,5-dimethoxy-4-methylsulfanyl-phenyl)propan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[2,5-dimethoxy-4-(methylthio)phenyl]-1-methyl-ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H19NO2S/c1-8(13)5-9-6-11(15-3)12(16-4)7-10(9)14-2/h6-8H,5,13H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 COBYBOVXXDQRAU-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 241.11365002 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H19NO2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 241.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CC1=CC(=C(C=C1OC)SC)OC)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CC1=CC(=C(C=C1OC)SC)OC)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 69.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 241.11365002 16 1 0 1 0 0 0 0 1 -1