66282 1 2 3 4 5 6 7 8 9 10 11 12 13 16 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 2 4 3 6 7 5 8 9 10 11 12 13 1 1 1 1 1 2 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 4.5981 3.732 2.866 5.4641 2 3.3335 4.1306 2.866 5.1541 6.001 5.7741 1.4631 2 0.25 -0.25 0.25 -0.25 -0.25 -0.7249 -0.7249 0.87 -0.7869 -0.56 0.2869 0.06 -0.87 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 24.8 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C06000004000000000000000000000000000000000000000000000000000000000000018040000000008008440008200000000088000204200000000000000100800000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methylsulfanylprop-1-ene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(methylthio)-1-propene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methylsulfanylprop-1-ene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methylsulfanylprop-1-ene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methylsulfanylprop-1-ene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(methylthio)prop-1-ene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NVLPQIPTCCLBEU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 88.03467143 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H8S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 88.17 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CSCC=C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CSCC=C 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 88.03467143 5 0 0 0 0 0 0 0 1 -1