3-[(4-chlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid

C12H9ClO2S2 — CID 2765069

IUPAC3-[(4-chlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1SCc1ccc(Cl)cc1
InChIInChI=1S/C12H9ClO2S2/c13-9-3-1-8(2-4-9)7-17-10-5-6-16-11(10)12(14)15/h1-6H,7H2,(H,14,15)
InChIKeyXPAOYGCCEDPYFE-UHFFFAOYSA-N
MW284.79 g/mol
LogP4.39
Rot. Bonds4

About 3-[(4-chlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid

3-[(4-chlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid (PubChem CID 2765069) has the molecular formula C12H9ClO2S2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid
PubChem CID2765069
Molecular FormulaC12H9ClO2S2
Molecular Weight284.79 g/mol
Exact Mass283.97
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1SCc1ccc(Cl)cc1
InChIInChI=1S/C12H9ClO2S2/c13-9-3-1-8(2-4-9)7-17-10-5-6-16-11(10)12(14)15/h1-6H,7H2,(H,14,15)
InChIKeyXPAOYGCCEDPYFE-UHFFFAOYSA-N
XLogP4.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(4-chlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid (CID 2765069) is 3-[(4-chlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1SCc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid?
The InChIKey is XPAOYGCCEDPYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO2S2/c13-9-3-1-8(2-4-9)7-17-10-5-6-16-11(10)12(14)15/h1-6H,7H2,(H,14,15).
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid?
3-[(4-chlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid has a molecular weight of 284.79 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 2765069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).