61171 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 5 5 4 7 8 9 10 11 6 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 3.732 2.866 4.5981 5.4641 2.866 2 4.1996 4.9966 5.7741 6.001 5.1541 2.31 1.4631 1.69 0.75 -0.75 0.25 0.75 0.25 0.75 -0.2249 -0.2249 0.2131 1.06 1.2869 1.2869 1.06 0.2131 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 51.5 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 0 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C0602000400000000000000000000000000000000000000000000000000000000000001A0400000000000084C0008200000000080800001000000000000000100000000000000000000000000000000000002000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 S-ethyl ethanethioate IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 ethanethioic acid S-ethyl ester IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 S-ethyl ethanethioate IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 S-ethyl ethanethioate IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 ethanethioic acid S-ethyl ester InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C4H8OS/c1-3-6-4(2)5/h3H2,1-2H3 InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 APTGPWJUOYMUCE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 104.029586 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C4H8OS Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 104.17072 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CCSC(=O)C SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CCSC(=O)C Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 42.4 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 104.029586 6 0 0 0 0 0 0 0 1 1