70590465 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 4 5 5 5 5 6 6 6 7 7 7 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 2 3 10 34 6 7 8 8 9 17 18 11 19 20 12 21 22 23 10 13 14 24 25 26 27 28 29 15 30 16 31 16 32 33 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 7.1962 8.0622 6.3301 3.732 5.4641 2.866 3.732 4.5981 6.3301 7.1962 2 2.866 6.3301 8.0622 7.1962 8.0622 5.8626 5.0656 2.4675 3.2646 4.3426 3.9441 4.5981 2.31 1.4631 1.69 3.176 2.3291 2.556 5.7932 8.5991 7.1962 8.5991 8.0622 0.94 1.44 1.44 -0.06 -0.06 -0.56 0.94 -0.56 -0.56 -0.06 -0.06 1.44 -1.56 -0.56 -2.06 -1.56 0.4149 0.4149 -1.035 -1.035 0.8323 1.5226 -1.18 0.4769 0.25 -0.5969 1.9769 1.75 0.9031 -1.87 -0.25 -2.68 -1.87 2.06 8 8 8 8 8 8 9 9 10 13 14 15 10 13 14 15 16 16 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 255 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000400000000000000000000000000000000000300000000000000000010000001804000800000C008058003201800000828002204200604200402000000888180000880820228011108020002080000888070080800E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-ethylpent-2-enyl)benzenesulfinic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-ethylpent-2-enyl)benzenesulfinic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-ethylpent-2-enyl)benzenesulfinic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-ethylpent-2-enyl)benzenesulfinic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-ethylpent-2-enyl)benzenesulfinic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-ethylpent-2-enyl)benzenesulfinic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H18O2S/c1-3-11(4-2)9-10-12-7-5-6-8-13(12)16(14)15/h5-9H,3-4,10H2,1-2H3,(H,14,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SAFLSXJARYIQQN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 238.10275099 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H18O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 238.35 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=CCC1=CC=CC=C1S(=O)O)CC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=CCC1=CC=CC=C1S(=O)O)CC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 56.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 238.10275099 16 0 0 0 0 0 0 0 1 -1