445629 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 16 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 2 3 3 4 4 4 5 6 6 6 7 7 8 8 10 10 11 11 11 12 12 12 13 13 14 14 4 9 5 9 26 5 6 8 7 15 16 17 9 11 10 18 12 13 19 20 21 22 23 24 14 25 27 28 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 4 1 6 5 8 2 1 8 4 18 10 12 13 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 4.5691 2 4.8479 3.7601 2.9511 3.1723 3.2601 4.3479 4.2601 5.3424 2.6723 5.7491 5.9302 6.9247 3.6739 2.8079 2.6707 4.0957 2.1707 2.3079 3.1739 5.1827 6.0013 6.3155 5.678 5.4645 7.1769 7.2891 -0.1706 0.1384 -1.9307 0.4172 -0.1706 1.2262 -1.1217 1.2262 -1.1217 1.1217 -1.9307 0.2081 1.9307 1.8262 1.5906 1.7278 0.8618 1.7926 -1.5663 -2.4323 -2.2951 -0.0441 -0.3583 0.4603 2.4971 -1.8659 1.2598 2.3277 6 4 6 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 352 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000400000000000000000000000000100000000000000000000000000000000001A04000800000C0480C0000200000002088802A05200000000002020100808010000480800022001000000000080000880020000000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-5-hydroxy-2,4-dimethyl-2-[(1E)-2-methylbuta-1,3-dienyl]thiophen-3-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-5-hydroxy-2,4-dimethyl-2-[(1E)-2-methylbuta-1,3-dienyl]-3-thiophenone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>R</I>)-5-hydroxy-2,4-dimethyl-2-[(1<I>E</I>)-2-methylbuta-1,3-dienyl]thiophen-3-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-5-hydroxy-2,4-dimethyl-2-[(1E)-2-methylbuta-1,3-dienyl]thiophen-3-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2,4-dimethyl-2-[(1E)-2-methylbuta-1,3-dienyl]-5-oxidanyl-thiophen-3-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-5-hydroxy-2,4-dimethyl-2-[(1E)-2-methylbuta-1,3-dienyl]thiophen-3-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,13H,1H2,2-4H3/b7-6+/t11-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HGCGJTZCWZFGBT-XUIVZRPNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 210.07145086 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H14O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 210.29 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(SC(C1=O)(C)C=C(C)C=C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(S[C@](C1=O)(C)/C=C(\C)/C=C)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 62.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 210.07145086 14 1 1 0 1 1 0 0 1 -1