3-(4-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid

C16H14Cl2O2S — CID 133245513

IUPAC3-(4-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
SMILESCc1cc(Cl)ccc1CC(Sc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C16H14Cl2O2S/c1-10-8-13(18)3-2-11(10)9-15(16(19)20)21-14-6-4-12(17)5-7-14/h2-8,15H,9H2,1H3,(H,19,20)
InChIKeyZLKIEVKHWZQEDE-UHFFFAOYSA-N
MW341.26 g/mol
LogP5.09
Rot. Bonds5

About 3-(4-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid

3-(4-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid (PubChem CID 133245513) has the molecular formula C16H14Cl2O2S and a molecular weight of 341.26 g/mol. Its IUPAC name is 3-(4-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(4-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
PubChem CID133245513
Molecular FormulaC16H14Cl2O2S
Molecular Weight341.26 g/mol
Exact Mass340.01
IUPAC Name3-(4-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
SMILESCc1cc(Cl)ccc1CC(Sc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C16H14Cl2O2S/c1-10-8-13(18)3-2-11(10)9-15(16(19)20)21-14-6-4-12(17)5-7-14/h2-8,15H,9H2,1H3,(H,19,20)
InChIKeyZLKIEVKHWZQEDE-UHFFFAOYSA-N
XLogP5.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.26
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-(5-chloro-2-methylphenyl)-2-phenylsulfanylpropanoic acid
CID 100537924
3-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 133245393
2-(4-chlorophenyl)sulfanyl-3-(2,5-dimethoxyphenyl)propanoic acid
CID 133241169
(2R)-3-(2,5-dimethylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100527551
(2S)-2-(4-chlorophenyl)sulfanyl-3-(4-ethylphenyl)propanoic acid
CID 100530642
(2R)-3-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylpropanoic acid
CID 100547414
3-(5-chloro-2-phenoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 133241369
(2S)-2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid
CID 100543923
(2R)-3-(4-chloro-2-methylphenyl)-2-(4-chlorophenoxy)propanoic acid
CID 100537024
(2R)-3-(3-chloro-2-methylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100536619
(2S)-3-(3-bromophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 100535033
2-(4-chlorophenyl)sulfanyl-3-(3-methoxyphenyl)propanoic acid
CID 133241012

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid?
The IUPAC name of 3-(4-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid (CID 133245513) is 3-(4-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(4-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(4-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid is Cc1cc(Cl)ccc1CC(Sc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 3-(4-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid?
The InChIKey is ZLKIEVKHWZQEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2O2S/c1-10-8-13(18)3-2-11(10)9-15(16(19)20)21-14-6-4-12(17)5-7-14/h2-8,15H,9H2,1H3,(H,19,20).
What are the key properties of 3-(4-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid?
3-(4-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid has a molecular weight of 341.26 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 133245513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).