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

C36H40Cl2O6S2 — CID 159892948

IUPAC3-(2-chloro-5-methylphenyl)-4-hydroxy-5,5-dimethylthiophen-2-one;ethyl 2-(2-chloro-5-methylphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate
SMILESCCOC(=O)C(C(=O)C(C)(C)SCc1ccc(OC)cc1)c1cc(C)ccc1Cl.Cc1ccc(Cl)c(C2=C(O)C(C)(C)SC2=O)c1
InChIInChI=1S/C23H27ClO4S.C13H13ClO2S/c1-6-28-22(26)20(18-13-15(2)7-12-19(18)24)21(25)23(3,4)29-14-16-8-10-17(27-5)11-9-16;1-7-4-5-9(14)8(6-7)10-11(15)13(2,3)17-12(10)16/h7-13,20H,6,14H2,1-5H3;4-6,15H,1-3H3
InChIKeyNUZIQQPZXWLAJF-UHFFFAOYSA-N
MW703.75 g/mol
LogP9.55
Rot. Bonds10

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

3-(2-chloro-5-methylphenyl)-4-hydroxy-5,5-dimethylthiophen-2-one;ethyl 2-(2-chloro-5-methylphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate (PubChem CID 159892948) has the molecular formula C36H40Cl2O6S2 and a molecular weight of 703.75 g/mol. Its IUPAC name is 3-(2-chloro-5-methylphenyl)-4-hydroxy-5,5-dimethylthiophen-2-one;ethyl 2-(2-chloro-5-methylphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate.

Molecular Properties

Compound Name3-(2-chloro-5-methylphenyl)-4-hydroxy-5,5-dimethylthiophen-2-one;ethyl 2-(2-chloro-5-methylphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate
PubChem CID159892948
Molecular FormulaC36H40Cl2O6S2
Molecular Weight703.75 g/mol
Exact Mass702.16
IUPAC Name3-(2-chloro-5-methylphenyl)-4-hydroxy-5,5-dimethylthiophen-2-one;ethyl 2-(2-chloro-5-methylphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate
SMILESCCOC(=O)C(C(=O)C(C)(C)SCc1ccc(OC)cc1)c1cc(C)ccc1Cl.Cc1ccc(Cl)c(C2=C(O)C(C)(C)SC2=O)c1
InChIInChI=1S/C23H27ClO4S.C13H13ClO2S/c1-6-28-22(26)20(18-13-15(2)7-12-19(18)24)21(25)23(3,4)29-14-16-8-10-17(27-5)11-9-16;1-7-4-5-9(14)8(6-7)10-11(15)13(2,3)17-12(10)16/h7-13,20H,6,14H2,1-5H3;4-6,15H,1-3H3
InChIKeyNUZIQQPZXWLAJF-UHFFFAOYSA-N
XLogP9.55
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.75
LogP ≤ 59.55
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'}

Analyze 3-(2-chloro-5-methylphenyl)-4-hydroxy-5,5-dimethylthiophen-2-one;ethyl 2-(2-chloro-5-methylphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
ethyl 4-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-methyl-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-3-oxopentanoate;4-hydroxy-5,5-dimethyl-3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)thiophen-2-one
CID 160736895
methyl 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate
CID 20743352
2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl chloride
CID 21470441
ethyl 2-[(4-chloro-3-hydroxyphenyl)methylsulfanyl]-2-methylpropanoate
CID 68837912
diethyl 2-(2-chloro-4-methylphenyl)propanedioate
CID 86045274
ethyl 2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]acetate
CID 162356013
ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-3-oxopentanoate
CID 139907167
4-chloro-N-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]aniline
CID 154989588
1-chloro-2-[[(2-chloro-5-methylphenyl)-(4-methoxyphenyl)methoxy]-(4-methoxyphenyl)methyl]-4-methylbenzene
CID 22151238
methyl 5-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-4-oxo-3-(2,4,6-trimethylphenyl)heptanoate
CID 67573576
ethyl (2S)-2-[(4-methoxyphenyl)methyl]-3,3-dimethylbutanoate
CID 71001645

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-methylphenyl)-4-hydroxy-5,5-dimethylthiophen-2-one;ethyl 2-(2-chloro-5-methylphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate?
The IUPAC name of 3-(2-chloro-5-methylphenyl)-4-hydroxy-5,5-dimethylthiophen-2-one;ethyl 2-(2-chloro-5-methylphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate (CID 159892948) is 3-(2-chloro-5-methylphenyl)-4-hydroxy-5,5-dimethylthiophen-2-one;ethyl 2-(2-chloro-5-methylphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate.
What is the SMILES notation for 3-(2-chloro-5-methylphenyl)-4-hydroxy-5,5-dimethylthiophen-2-one;ethyl 2-(2-chloro-5-methylphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate?
The canonical SMILES for 3-(2-chloro-5-methylphenyl)-4-hydroxy-5,5-dimethylthiophen-2-one;ethyl 2-(2-chloro-5-methylphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate is CCOC(=O)C(C(=O)C(C)(C)SCc1ccc(OC)cc1)c1cc(C)ccc1Cl.Cc1ccc(Cl)c(C2=C(O)C(C)(C)SC2=O)c1.
What is the InChIKey of 3-(2-chloro-5-methylphenyl)-4-hydroxy-5,5-dimethylthiophen-2-one;ethyl 2-(2-chloro-5-methylphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate?
The InChIKey is NUZIQQPZXWLAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClO4S.C13H13ClO2S/c1-6-28-22(26)20(18-13-15(2)7-12-19(18)24)21(25)23(3,4)29-14-16-8-10-17(27-5)11-9-16;1-7-4-5-9(14)8(6-7)10-11(15)13(2,3)17-12(10)16/h7-13,20H,6,14H2,1-5H3;4-6,15H,1-3H3.
What are the key properties of 3-(2-chloro-5-methylphenyl)-4-hydroxy-5,5-dimethylthiophen-2-one;ethyl 2-(2-chloro-5-methylphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate?
3-(2-chloro-5-methylphenyl)-4-hydroxy-5,5-dimethylthiophen-2-one;ethyl 2-(2-chloro-5-methylphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate has a molecular weight of 703.75 g/mol, XLogP of 9.55, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-methylphenyl)-4-hydroxy-5,5-dimethylthiophen-2-one;ethyl 2-(2-chloro-5-methylphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate is sourced from PubChem (CID 159892948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).