66963093 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 16 16 8 8 7 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 5 1 1 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 12 13 13 13 14 14 15 15 16 16 17 19 19 19 11 12 11 19 18 37 18 7 10 11 7 8 20 21 22 23 9 24 25 13 26 27 12 14 15 18 28 29 16 30 17 31 17 32 33 34 35 36 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 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 37 4.6783 6.2619 8.8564 9.2136 4.6783 5.9674 4.9889 6.2781 7.2566 3.732 5.2619 3.732 7.5673 2.866 2.866 2 2 8.5458 6.7619 5.988 6.5812 4.9684 4.3751 6.2575 5.6643 7.2772 7.8704 7.5467 6.9534 2.866 2.866 1.4631 1.4631 6.2249 7.0719 7.2988 9.4631 -2.9814 -2.1767 3.0488 1.354 -1.3719 -0.2152 -0.4214 0.7353 0.9415 -1.6767 -2.1767 -2.6767 1.8921 -1.1767 -3.1767 -1.6767 -2.6767 2.0983 -3.0427 -0.8348 -0.3025 0.1982 -0.3341 1.355 0.8227 0.3219 0.8542 2.5117 1.9794 -0.5567 -3.7967 -1.3667 -2.9867 -3.3527 -3.5796 -2.7327 3.1767 8 8 8 8 8 8 8 8 8 8 1 1 5 5 10 10 12 14 15 16 11 12 10 11 12 14 15 16 17 17 1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 301 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E072300060000000000000000000000000016000000030000000000000005801F000001E04000800000808C1D604B2C9B30C1208AC0124F24C0083F1A0610A3848D83D3864980820B2E09191846008648000C8C8079848000000000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)hexanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[2-(methylthio)-1,3-benzothiazol-3-ium-3-yl]hexanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)hexanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)hexanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)hexanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[2-(methylthio)-1,3-benzothiazol-3-ium-3-yl]hexanoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H17NO2S2/c1-18-14-15(10-6-2-3-9-13(16)17)11-7-4-5-8-12(11)19-14/h4-5,7-8H,2-3,6,9-10H2,1H3/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HHXLUHHLQHCEOJ-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.07789616 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H18NO2S2+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CSC1=[N+](C2=CC=CC=C2S1)CCCCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CSC1=[N+](C2=CC=CC=C2S1)CCCCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 94.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.07789616 19 0 0 0 0 0 0 0 1 -1