55300606 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 8 7 7 6 6 6 6 1 1 1 1 1 1 1 1 3 3 3 4 4 4 6 6 7 8 8 8 2 5 5 6 8 5 7 10 7 9 11 12 13 14 2 2 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 4.5691 5.5202 2.809 3.309 3.618 2 2.309 2.809 1.4103 3.6734 1.9446 2.189 2.809 3.429 -0.2414 -0.5505 -0.5202 1.0186 0.0676 0.0676 1.0186 -1.5202 -0.124 1.5202 1.5202 -1.5202 -2.1402 -1.5202 8 8 8 8 8 3 3 4 4 6 5 6 5 7 7 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 171 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180632000400000000000000000000000000100000000000000000000000000000000001C04100000000000C10004030003C000028400000640400000000002090800800800008000000000000000000800000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-2-sulfinyl-1H-imidazole IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-2-sulfinyl-1H-imidazole IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-2-sulfinyl-1<I>H</I>-imidazole IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-2-sulfinyl-1H-imidazole IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-2-sulfinyl-1H-imidazole IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-methyl-2-sulfinyl-4-imidazoline InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C4H6N2OS/c1-6-3-2-5-4(6)8-7/h2-3,5H,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XDDZSHOHIYJKPM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 130.02008399 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C4H6N2OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 130.17 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN1C=CNC1=S=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN1C=CNC1=S=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 33.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 130.02008399 8 0 0 0 0 0 0 0 1 -1