3041503 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 16 7 6 6 6 6 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 13 19 14 20 4 5 9 6 21 22 7 23 24 8 25 26 8 27 28 29 30 10 11 31 32 33 34 12 35 13 14 15 16 17 36 18 37 19 38 20 39 40 41 1 1 1 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 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 9 3 10 11 31 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 36 37 38 39 40 41 5.4193 3.4782 5.3147 4.4487 6.1808 4.4487 6.1808 5.3147 5.3147 6.1808 4.4487 4.4487 5.3147 3.5827 6.2283 2.6691 6.8974 2 6.3974 2.5 3.8381 4.2366 6.3928 6.7913 4.2366 3.8381 6.7913 6.3928 5.7133 4.9162 5.8517 5.8708 6.7177 6.4908 3.9118 6.3572 2.5402 7.514 1.3834 6.6496 2.2478 -2.8933 -2.8933 1.1012 1.6012 1.6012 2.6012 2.6012 3.1012 0.1012 -0.3988 -0.3988 -1.3988 -1.8988 -1.8988 -1.4921 -1.4921 -2.2352 -2.2352 -3.1012 -3.1012 1.7089 1.0186 1.0186 1.7089 3.1838 2.4936 2.4936 3.1838 3.5762 3.5762 0.4112 -0.9357 -0.7088 0.1382 -0.0888 -0.8856 -0.8856 -2.1704 -2.1704 -3.6676 -3.6676 8 8 8 8 3 8 8 8 8 8 8 1 1 2 2 9 13 14 15 16 17 18 13 19 14 20 10 15 16 17 18 19 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 318 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A00006000000000000000000000000001224000002C000000000000000001E000001C04000000000C28C55004B20183000008840220420000830080200810488818080088082022A09110842000208000A888071080800000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[1-methyl-3,3-bis(2-thienyl)allyl]piperidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4,4-dithiophen-2-ylbut-3-en-2-yl)piperidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4,4-dithiophen-2-ylbut-3-en-2-yl)piperidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4,4-dithiophen-2-ylbut-3-en-2-yl)piperidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4,4-dithiophen-2-ylbut-3-en-2-yl)piperidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[1-methyl-3,3-bis(2-thienyl)allyl]piperidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H21NS2/c1-14(18-9-3-2-4-10-18)13-15(16-7-5-11-19-16)17-8-6-12-20-17/h5-8,11-14H,2-4,9-10H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FQRWJLVMJCKSME-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 303.11154202 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H21NS2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 303.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C=C(C1=CC=CS1)C2=CC=CS2)N3CCCCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C=C(C1=CC=CS1)C2=CC=CS2)N3CCCCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 59.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 303.11154202 20 1 0 1 0 0 0 0 1 -1