162148 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 6 6 6 7 7 7 8 8 9 9 9 5 7 5 8 4 5 6 10 9 11 12 13 14 15 8 16 17 18 19 20 21 22 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 5 6 10 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 2.809 3.309 4.5691 4.777 3.618 5.3122 2 2.309 5.7281 4.4402 4.1574 4.6907 5.7271 5.773 4.8974 1.4336 1.69 2.3738 1.7026 5.5365 6.3177 5.9196 -0.2652 1.2736 0.0135 -0.9646 0.3226 0.6827 0.3226 1.2736 -1.2736 0.62 -0.9862 -1.5786 0.2219 1.0975 1.1434 0.5747 -0.2144 1.8902 1.4025 -1.8633 -1.4652 -0.684 3 3 6 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 120 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 00000371C0620000400000000000000000000000000100000000000000000000000000000000001C04000000000D00C540048200020000082000002004000010000000100000003000000000002000000000000000002000000000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-sec-butyl-4,5-dihydrothiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butan-2-yl-4,5-dihydrothiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butan-2-yl-4,5-dihydro-1,3-thiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butan-2-yl-4,5-dihydro-1,3-thiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butan-2-yl-4,5-dihydro-1,3-thiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-sec-butyl-2-thiazoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H13NS/c1-3-6(2)7-8-4-5-9-7/h6H,3-5H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SAWWKXMIPYUIBW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 143.07687059 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H13NS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 143.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)C1=NCCS1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)C1=NCCS1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 143.07687059 9 1 0 1 0 0 0 0 1 -1