3614032 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 16 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 3 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 14 15 15 15 16 16 16 3 12 12 14 4 10 5 6 17 7 18 19 8 20 21 9 22 23 9 24 25 26 27 11 28 12 13 14 29 15 16 30 31 32 33 34 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 5.9809 4.0836 6.5687 7.5687 8.0687 8.0687 9.0687 9.0687 9.5687 5.9809 5.0298 5.0298 4.0836 3.5 2.5 2 7.2587 7.4861 8.1763 8.1763 7.4861 8.961 9.6513 9.6513 8.961 10.0436 10.0436 6.1725 3.891 1.9174 2.6077 2.5369 1.69 1.4631 -0.809 -0.8047 -0 -0 -0.866 0.866 -0.866 0.866 0 0.809 0.5 -0.5 0.8047 -0 -0 0.866 0.5369 -1.0781 -1.4766 1.4766 1.0781 -1.4766 -1.0781 1.0781 1.4766 -0.3985 0.3985 1.3987 1.394 -0.2121 -0.6106 1.176 1.403 0.556 8 8 8 8 8 8 8 8 8 1 1 2 2 3 10 11 11 13 3 12 12 14 10 11 12 13 14 1 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 240 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E072000060000000000000000000000000016240000030000000000016000001F800001C04004000000C28C15A043E81D2080008A4023067440083019031081040D8382844980820A2E0919184000C608000E8C8071000000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-cyclohexyl-5-ethyl-thieno[3,2-d]isothiazol-2-ium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-cyclohexyl-5-ethylthieno[3,2-d]isothiazol-2-ium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-cyclohexyl-5-ethylthieno[3,2-d][1,2]thiazol-2-ium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-cyclohexyl-5-ethylthieno[3,2-d][1,2]thiazol-2-ium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-cyclohexyl-5-ethyl-thieno[3,2-d][1,2]thiazol-2-ium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-cyclohexyl-5-ethyl-thien[3,2-d]isothiazol-2-ium InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H18NS2/c1-2-12-8-10-9-14(16-13(10)15-12)11-6-4-3-5-7-11/h8-9,11H,2-7H2,1H3/q+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NHIKAROAXWGDKC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 252.08806693 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H18NS2+ Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 252.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=CC2=C(S1)S[N+](=C2)C3CCCCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=CC2=C(S1)S[N+](=C2)C3CCCCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 60.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 252.08806693 16 0 0 0 0 0 0 0 1 -1