3-(6-chloro-2,3,4-trimethylphenyl)-4-hydroxy-5,5-dimethylthiophen-2-one;methyl 2-(6-chloro-2,3,4-trimethylphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate

C39H46Cl2O6S2 — CID 158897232

IUPAC3-(6-chloro-2,3,4-trimethylphenyl)-4-hydroxy-5,5-dimethylthiophen-2-one;methyl 2-(6-chloro-2,3,4-trimethylphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate
SMILESCOC(=O)C(C(=O)C(C)(C)SCc1ccc(OC)cc1)c1c(Cl)cc(C)c(C)c1C.Cc1cc(Cl)c(C2=C(O)C(C)(C)SC2=O)c(C)c1C
InChIInChI=1S/C24H29ClO4S.C15H17ClO2S/c1-14-12-19(25)20(16(3)15(14)2)21(23(27)29-7)22(26)24(4,5)30-13-17-8-10-18(28-6)11-9-17;1-7-6-10(16)11(9(3)8(7)2)12-13(17)15(4,5)19-14(12)18/h8-12,21H,13H2,1-7H3;6,17H,1-5H3
InChIKeyJEZGGFSZDOHEQA-UHFFFAOYSA-N
MW745.83 g/mol
LogP10.40
Rot. Bonds9

About 3-(6-chloro-2,3,4-trimethylphenyl)-4-hydroxy-5,5-dimethylthiophen-2-one;methyl 2-(6-chloro-2,3,4-trimethylphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate

3-(6-chloro-2,3,4-trimethylphenyl)-4-hydroxy-5,5-dimethylthiophen-2-one;methyl 2-(6-chloro-2,3,4-trimethylphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate (PubChem CID 158897232) has the molecular formula C39H46Cl2O6S2 and a molecular weight of 745.83 g/mol. Its IUPAC name is 3-(6-chloro-2,3,4-trimethylphenyl)-4-hydroxy-5,5-dimethylthiophen-2-one;methyl 2-(6-chloro-2,3,4-trimethylphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate.

Molecular Properties

Compound Name3-(6-chloro-2,3,4-trimethylphenyl)-4-hydroxy-5,5-dimethylthiophen-2-one;methyl 2-(6-chloro-2,3,4-trimethylphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate
PubChem CID158897232
Molecular FormulaC39H46Cl2O6S2
Molecular Weight745.83 g/mol
Exact Mass744.21
IUPAC Name3-(6-chloro-2,3,4-trimethylphenyl)-4-hydroxy-5,5-dimethylthiophen-2-one;methyl 2-(6-chloro-2,3,4-trimethylphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate
SMILESCOC(=O)C(C(=O)C(C)(C)SCc1ccc(OC)cc1)c1c(Cl)cc(C)c(C)c1C.Cc1cc(Cl)c(C2=C(O)C(C)(C)SC2=O)c(C)c1C
InChIInChI=1S/C24H29ClO4S.C15H17ClO2S/c1-14-12-19(25)20(16(3)15(14)2)21(23(27)29-7)22(26)24(4,5)30-13-17-8-10-18(28-6)11-9-17;1-7-6-10(16)11(9(3)8(7)2)12-13(17)15(4,5)19-14(12)18/h8-12,21H,13H2,1-7H3;6,17H,1-5H3
InChIKeyJEZGGFSZDOHEQA-UHFFFAOYSA-N
XLogP10.40
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.83
LogP ≤ 510.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2,3,4-trimethylphenyl)-4-hydroxy-5,5-dimethylthiophen-2-one;methyl 2-(6-chloro-2,3,4-trimethylphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate?
The IUPAC name of 3-(6-chloro-2,3,4-trimethylphenyl)-4-hydroxy-5,5-dimethylthiophen-2-one;methyl 2-(6-chloro-2,3,4-trimethylphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate (CID 158897232) is 3-(6-chloro-2,3,4-trimethylphenyl)-4-hydroxy-5,5-dimethylthiophen-2-one;methyl 2-(6-chloro-2,3,4-trimethylphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate.
What is the SMILES notation for 3-(6-chloro-2,3,4-trimethylphenyl)-4-hydroxy-5,5-dimethylthiophen-2-one;methyl 2-(6-chloro-2,3,4-trimethylphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate?
The canonical SMILES for 3-(6-chloro-2,3,4-trimethylphenyl)-4-hydroxy-5,5-dimethylthiophen-2-one;methyl 2-(6-chloro-2,3,4-trimethylphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate is COC(=O)C(C(=O)C(C)(C)SCc1ccc(OC)cc1)c1c(Cl)cc(C)c(C)c1C.Cc1cc(Cl)c(C2=C(O)C(C)(C)SC2=O)c(C)c1C.
What is the InChIKey of 3-(6-chloro-2,3,4-trimethylphenyl)-4-hydroxy-5,5-dimethylthiophen-2-one;methyl 2-(6-chloro-2,3,4-trimethylphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate?
The InChIKey is JEZGGFSZDOHEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClO4S.C15H17ClO2S/c1-14-12-19(25)20(16(3)15(14)2)21(23(27)29-7)22(26)24(4,5)30-13-17-8-10-18(28-6)11-9-17;1-7-6-10(16)11(9(3)8(7)2)12-13(17)15(4,5)19-14(12)18/h8-12,21H,13H2,1-7H3;6,17H,1-5H3.
What are the key properties of 3-(6-chloro-2,3,4-trimethylphenyl)-4-hydroxy-5,5-dimethylthiophen-2-one;methyl 2-(6-chloro-2,3,4-trimethylphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate?
3-(6-chloro-2,3,4-trimethylphenyl)-4-hydroxy-5,5-dimethylthiophen-2-one;methyl 2-(6-chloro-2,3,4-trimethylphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate has a molecular weight of 745.83 g/mol, XLogP of 10.40, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2,3,4-trimethylphenyl)-4-hydroxy-5,5-dimethylthiophen-2-one;methyl 2-(6-chloro-2,3,4-trimethylphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate is sourced from PubChem (CID 158897232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).