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

C15H12Cl2O2S — CID 133245393

IUPAC3-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
SMILESO=C(O)C(Cc1ccc(Cl)cc1)Sc1ccc(Cl)cc1
InChIInChI=1S/C15H12Cl2O2S/c16-11-3-1-10(2-4-11)9-14(15(18)19)20-13-7-5-12(17)6-8-13/h1-8,14H,9H2,(H,18,19)
InChIKeyNTKVBUORQIBWHU-UHFFFAOYSA-N
MW327.23 g/mol
LogP4.78
Rot. Bonds5

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

3-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid (PubChem CID 133245393) has the molecular formula C15H12Cl2O2S and a molecular weight of 327.23 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
PubChem CID133245393
Molecular FormulaC15H12Cl2O2S
Molecular Weight327.23 g/mol
Exact Mass325.99
IUPAC Name3-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
SMILESO=C(O)C(Cc1ccc(Cl)cc1)Sc1ccc(Cl)cc1
InChIInChI=1S/C15H12Cl2O2S/c16-11-3-1-10(2-4-11)9-14(15(18)19)20-13-7-5-12(17)6-8-13/h1-8,14H,9H2,(H,18,19)
InChIKeyNTKVBUORQIBWHU-UHFFFAOYSA-N
XLogP4.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(4-chlorophenyl)sulfanyl-3-(4-ethylphenyl)propanoic acid
CID 100530642
2-(4-chlorophenyl)sulfanyl-3-(4-phenoxyphenyl)propanoic acid
CID 133241111
(2S)-3-(3-bromophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 100535033
2-(4-chlorophenyl)sulfanyl-3-(3-methoxyphenyl)propanoic acid
CID 133241012
3-(4-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 133245513
(2R)-3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 100530594
3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 133245239
(2R)-3-(4-iodophenyl)-2-phenylsulfanylpropanoic acid
CID 100536004
(2R)-3-(4-iodophenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100536034
(2S)-3-(3-chlorophenyl)-2-phenylsulfanylpropanoic acid
CID 100534047
(2R)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100535533
3-phenyl-2-pyridin-4-ylsulfanylpropanoic acid
CID 60794909

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid (CID 133245393) is 3-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid is O=C(O)C(Cc1ccc(Cl)cc1)Sc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid?
The InChIKey is NTKVBUORQIBWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2O2S/c16-11-3-1-10(2-4-11)9-14(15(18)19)20-13-7-5-12(17)6-8-13/h1-8,14H,9H2,(H,18,19).
What are the key properties of 3-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid?
3-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid has a molecular weight of 327.23 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 133245393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).