5-(phenylsulfanylmethyl)thiophene-3-carboxylic acid

C12H10O2S2 — CID 21162540

IUPAC5-(phenylsulfanylmethyl)thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(CSc2ccccc2)c1
InChIInChI=1S/C12H10O2S2/c13-12(14)9-6-11(15-7-9)8-16-10-4-2-1-3-5-10/h1-7H,8H2,(H,13,14)
InChIKeyKUKCRPQOURYUBH-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.74
Rot. Bonds4

About 5-(phenylsulfanylmethyl)thiophene-3-carboxylic acid

5-(phenylsulfanylmethyl)thiophene-3-carboxylic acid (PubChem CID 21162540) has the molecular formula C12H10O2S2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 5-(phenylsulfanylmethyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-(phenylsulfanylmethyl)thiophene-3-carboxylic acid
PubChem CID21162540
Molecular FormulaC12H10O2S2
Molecular Weight250.34 g/mol
Exact Mass250.01
IUPAC Name5-(phenylsulfanylmethyl)thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(CSc2ccccc2)c1
InChIInChI=1S/C12H10O2S2/c13-12(14)9-6-11(15-7-9)8-16-10-4-2-1-3-5-10/h1-7H,8H2,(H,13,14)
InChIKeyKUKCRPQOURYUBH-UHFFFAOYSA-N
XLogP3.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(phenylsulfanylmethyl)thiophene-3-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 5-(phenylsulfanylmethyl)thiophene-3-carboxylic acid?
The IUPAC name of 5-(phenylsulfanylmethyl)thiophene-3-carboxylic acid (CID 21162540) is 5-(phenylsulfanylmethyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 5-(phenylsulfanylmethyl)thiophene-3-carboxylic acid?
The canonical SMILES for 5-(phenylsulfanylmethyl)thiophene-3-carboxylic acid is O=C(O)c1csc(CSc2ccccc2)c1.
What is the InChIKey of 5-(phenylsulfanylmethyl)thiophene-3-carboxylic acid?
The InChIKey is KUKCRPQOURYUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2S2/c13-12(14)9-6-11(15-7-9)8-16-10-4-2-1-3-5-10/h1-7H,8H2,(H,13,14).
What are the key properties of 5-(phenylsulfanylmethyl)thiophene-3-carboxylic acid?
5-(phenylsulfanylmethyl)thiophene-3-carboxylic acid has a molecular weight of 250.34 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(phenylsulfanylmethyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 21162540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).