12444278 1 2 3 4 5 6 7 8 9 10 11 12 16 7 6 6 6 6 6 1 1 1 1 1 1 1 2 2 3 3 3 4 5 6 6 7 4 6 5 7 4 5 8 9 10 7 11 12 1 1 2 1 2 1 1 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 3.1235 3.6235 2 2.2225 2.6235 4.0245 4.247 1.3955 1.7378 2.3545 4.5092 4.8514 -1.0953 1.0953 0.3135 -0.6614 1.0953 -0.6614 0.3135 0.4515 -1.048 1.6539 -1.048 0.4515 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 124 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 0 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 0000037180620000400000000000000000000000000000000000000000000400000000000000001C04000000000800C54004800002000008A000306744000000000002000800001000100000000001000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1,4-thiazepine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1,4-thiazepine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1,4-thiazepine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1,4-thiazepine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1,4-thiazepine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1,4-thiazepine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C5H5NS/c1-2-6-3-5-7-4-1/h1-5H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QPPOMEOQNLTFRU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 111.01427034 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C5H5NS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 111.17 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CSC=CN=C1 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CSC=CN=C1 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 111.01427034 7 0 0 0 0 0 0 0 1 -1