2-(sulfanylmethyl)-1-benzothiophene-5-carboxylic acid

C10H8O2S2 — CID 117176496

IUPAC2-(sulfanylmethyl)-1-benzothiophene-5-carboxylic acid
SMILESO=C(O)c1ccc2sc(CS)cc2c1
InChIInChI=1S/C10H8O2S2/c11-10(12)6-1-2-9-7(3-6)4-8(5-13)14-9/h1-4,13H,5H2,(H,11,12)
InChIKeyNJOZPMCMFZOKCJ-UHFFFAOYSA-N
MW224.31 g/mol
LogP3.03
Rot. Bonds2

About 2-(sulfanylmethyl)-1-benzothiophene-5-carboxylic acid

2-(sulfanylmethyl)-1-benzothiophene-5-carboxylic acid (PubChem CID 117176496) has the molecular formula C10H8O2S2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 2-(sulfanylmethyl)-1-benzothiophene-5-carboxylic acid.

Molecular Properties

Compound Name2-(sulfanylmethyl)-1-benzothiophene-5-carboxylic acid
PubChem CID117176496
Molecular FormulaC10H8O2S2
Molecular Weight224.31 g/mol
Exact Mass224.00
IUPAC Name2-(sulfanylmethyl)-1-benzothiophene-5-carboxylic acid
SMILESO=C(O)c1ccc2sc(CS)cc2c1
InChIInChI=1S/C10H8O2S2/c11-10(12)6-1-2-9-7(3-6)4-8(5-13)14-9/h1-4,13H,5H2,(H,11,12)
InChIKeyNJOZPMCMFZOKCJ-UHFFFAOYSA-N
XLogP3.03
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(sulfanylmethyl)-1-benzothiophene-5-carboxylic acid?
The IUPAC name of 2-(sulfanylmethyl)-1-benzothiophene-5-carboxylic acid (CID 117176496) is 2-(sulfanylmethyl)-1-benzothiophene-5-carboxylic acid.
What is the SMILES notation for 2-(sulfanylmethyl)-1-benzothiophene-5-carboxylic acid?
The canonical SMILES for 2-(sulfanylmethyl)-1-benzothiophene-5-carboxylic acid is O=C(O)c1ccc2sc(CS)cc2c1.
What is the InChIKey of 2-(sulfanylmethyl)-1-benzothiophene-5-carboxylic acid?
The InChIKey is NJOZPMCMFZOKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2S2/c11-10(12)6-1-2-9-7(3-6)4-8(5-13)14-9/h1-4,13H,5H2,(H,11,12).
What are the key properties of 2-(sulfanylmethyl)-1-benzothiophene-5-carboxylic acid?
2-(sulfanylmethyl)-1-benzothiophene-5-carboxylic acid has a molecular weight of 224.31 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(sulfanylmethyl)-1-benzothiophene-5-carboxylic acid is sourced from PubChem (CID 117176496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).