72201043 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 16 7 7 6 6 6 6 6 6 1 1 1 1 1 1 2 3 3 4 4 5 6 7 8 9 9 10 10 11 12 2 7 8 5 7 6 8 11 12 9 10 11 13 12 14 15 16 1 1 1 1 1 1 1 2 2 2 2 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 5.3122 4.5691 7.0723 3.309 7.8813 2.309 6.2633 3.618 6.5723 2.809 7.5723 2 6.2079 2.809 7.9367 1.4103 -0.3346 0.3346 -0.6133 -0.9255 -0.0255 -0.9255 -0.0255 0.0255 0.9255 0.6133 0.9255 0.0255 1.4271 1.2333 1.4271 0.2171 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 6 7 8 9 10 5 7 6 8 11 12 9 10 11 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 130 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180630000700000000000000000000000000162C0000000000000000000000001E000001C04004000000800C152043C8190000000A400306740008500100002004810383064100000000000000000040000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(isothiazol-5-yldisulfanyl)isothiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(5-isothiazolyldisulfanyl)isothiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(1,2-thiazol-5-yldisulfanyl)-1,2-thiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(1,2-thiazol-5-yldisulfanyl)-1,2-thiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(1,2-thiazol-5-yldisulfanyl)-1,2-thiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(isothiazol-5-yldisulfanyl)isothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H4N2S4/c1-3-7-9-5(1)11-12-6-2-4-8-10-6/h1-4H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MLRAMCAHIWHWRM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 231.92573283 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H4N2S4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 232.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(SN=C1)SSC2=CC=NS2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(SN=C1)SSC2=CC=NS2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 133 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 231.92573283 12 0 0 0 0 0 0 0 1 -1