18635 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 6 6 6 3 6 5 4 7 8 5 9 10 11 12 13 14 1 1 2 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 2.866 6.3301 3.732 4.5981 5.4641 2 3.3335 4.1306 4.9966 4.1996 5.4641 1.69 1.4631 2.31 0.56 0.56 0.06 0.56 0.06 0.06 -0.4149 -0.4149 1.035 1.035 -0.56 0.5969 -0.25 -0.4769 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 36.5 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0602000400000000000000000000000000000000000000000000000000000000000001A04000000000800A4C0028200000000080800081080000000000000100000010000000000002000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methylsulfanylpropanal IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(methylthio)propanal IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methylsulfanylpropanal IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methylsulfanylpropanal IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methylsulfanylpropanal IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(methylthio)propionaldehyde InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CLUWOWRTHNNBBU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 104.02958605 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H8OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 104.17 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CSCCC=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CSCCC=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 42.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 104.02958605 6 0 0 0 0 0 0 0 1 -1