60075949 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 16 8 8 8 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 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 2 11 3 4 31 6 7 16 17 8 18 19 9 20 21 10 22 23 11 12 24 25 26 13 14 27 15 28 15 29 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 7.1962 8.0622 8.0622 8.9282 4.5981 3.732 5.4641 2.866 6.3301 2 7.1962 6.3301 8.0622 7.1962 8.0622 4.1996 4.9966 4.1306 3.3335 5.8626 5.0656 2.4675 3.2646 2.31 1.4631 1.69 5.7932 8.5991 7.1962 8.5991 8.9282 0.19 0.69 1.69 2.19 -1.31 -0.81 -0.81 -1.31 -1.31 -0.81 -0.81 -2.31 -1.31 -2.81 -2.31 -1.785 -1.785 -0.3351 -0.3351 -0.3351 -0.3351 -1.785 -1.785 -0.2731 -0.5 -1.3469 -2.62 -1 -3.43 -2.62 2.81 8 8 8 8 8 8 9 9 11 12 13 14 11 12 13 14 15 15 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 155 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0703000400000000000000000000000000000000000300000000000000000010000001804000C00000C008058003201800000028002204200000200402000000888180000880820228011108020002080000888070080C00E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-pentyl-2-(trioxidanylsulfanyl)benzene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-pentylbenzenesulfenic acid hydroperoxy ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-pentyl-2-(trioxidanylsulfanyl)benzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-pentyl-2-(trioxidanylsulfanyl)benzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-pentyl-2-(trioxidanylsulfanyl)benzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-amyl-2-(trioxidanylthio)benzene InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H16O3S/c1-2-3-4-7-10-8-5-6-9-11(10)15-14-13-12/h5-6,8-9,12H,2-4,7H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BZQRQWKNCTZGEK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.08201554 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H16O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCC1=CC=CC=C1SOOO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCC1=CC=CC=C1SOOO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 64 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.08201554 15 0 0 0 0 0 0 0 1 -1