2-(4-chlorophenyl)sulfanyl-3-(3-methoxyphenyl)propanoic acid

C16H15ClO3S — CID 133241012

IUPAC2-(4-chlorophenyl)sulfanyl-3-(3-methoxyphenyl)propanoic acid
SMILESCOc1cccc(CC(Sc2ccc(Cl)cc2)C(=O)O)c1
InChIInChI=1S/C16H15ClO3S/c1-20-13-4-2-3-11(9-13)10-15(16(18)19)21-14-7-5-12(17)6-8-14/h2-9,15H,10H2,1H3,(H,18,19)
InChIKeyGBQYMZRALDEWCY-UHFFFAOYSA-N
MW322.81 g/mol
LogP4.14
Rot. Bonds6

About 2-(4-chlorophenyl)sulfanyl-3-(3-methoxyphenyl)propanoic acid

2-(4-chlorophenyl)sulfanyl-3-(3-methoxyphenyl)propanoic acid (PubChem CID 133241012) has the molecular formula C16H15ClO3S and a molecular weight of 322.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-3-(3-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-3-(3-methoxyphenyl)propanoic acid
PubChem CID133241012
Molecular FormulaC16H15ClO3S
Molecular Weight322.81 g/mol
Exact Mass322.04
IUPAC Name2-(4-chlorophenyl)sulfanyl-3-(3-methoxyphenyl)propanoic acid
SMILESCOc1cccc(CC(Sc2ccc(Cl)cc2)C(=O)O)c1
InChIInChI=1S/C16H15ClO3S/c1-20-13-4-2-3-11(9-13)10-15(16(18)19)21-14-7-5-12(17)6-8-14/h2-9,15H,10H2,1H3,(H,18,19)
InChIKeyGBQYMZRALDEWCY-UHFFFAOYSA-N
XLogP4.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.81
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-chlorophenyl)sulfanyl-3-(3-methoxyphenyl)propanoic acid 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

(2S)-3-(3-bromophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 100535033
2-(4-chlorophenyl)sulfanyl-3-(2,5-dimethoxyphenyl)propanoic acid
CID 133241169
(2S)-2-(4-chlorophenyl)-3-(3-methoxyphenyl)propanoic acid
CID 42051145
2-(4-chlorophenyl)sulfanyl-3-(4-phenoxyphenyl)propanoic acid
CID 133241111
3-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 133245393
(2S)-3-(3-chlorophenyl)-2-phenylsulfanylpropanoic acid
CID 100534047
(2R)-2-(4-chlorophenoxy)-3-(3-methoxyphenyl)propanoic acid
CID 100542483
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
(2R)-3-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100548020
2-(2,6-dichlorophenyl)-3-(3-methoxyphenyl)propanoic acid
CID 82141109
(E)-5-chloro-2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
CID 114188864
(2R)-3-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylpropanoic acid
CID 100547414

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-3-(3-methoxyphenyl)propanoic acid?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-3-(3-methoxyphenyl)propanoic acid (CID 133241012) is 2-(4-chlorophenyl)sulfanyl-3-(3-methoxyphenyl)propanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-3-(3-methoxyphenyl)propanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-3-(3-methoxyphenyl)propanoic acid is COc1cccc(CC(Sc2ccc(Cl)cc2)C(=O)O)c1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-3-(3-methoxyphenyl)propanoic acid?
The InChIKey is GBQYMZRALDEWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO3S/c1-20-13-4-2-3-11(9-13)10-15(16(18)19)21-14-7-5-12(17)6-8-14/h2-9,15H,10H2,1H3,(H,18,19).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-3-(3-methoxyphenyl)propanoic acid?
2-(4-chlorophenyl)sulfanyl-3-(3-methoxyphenyl)propanoic acid has a molecular weight of 322.81 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-3-(3-methoxyphenyl)propanoic acid is sourced from PubChem (CID 133241012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).