136880 1 2 3 4 5 6 7 8 9 10 11 16 6 6 6 6 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 5 3 5 3 4 6 7 8 9 5 10 11 1 1 1 1 1 1 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 2.809 3.309 3.618 2.309 2 3.9155 3.2442 3.928 4.1844 1.9446 1.4103 -0.7694 0.7694 -0.1816 0.7694 -0.1816 0.8983 1.386 -0.7186 0.0705 1.271 -0.3732 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 47.6 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371806000004000000000000000000000000001000000000000000000000000000000000018040000000008008440008000000000088000204200000000002000100800000000080000002001000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-dihydrothiophene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-dihydrothiophene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-dihydrothiophene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-dihydrothiophene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-dihydrothiophene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-dihydrothiophene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H6S/c1-2-4-5-3-1/h1,3H,2,4H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OXBLVCZKDOZZOJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 86.01902136 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H6S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 86.16 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CSC=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CSC=C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 25.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 86.01902136 5 0 0 0 0 0 0 0 1 -1