3-bromo-4-hydroxy-1-benzothiophene-6-carbonitrile

C₉H₄BrNOS — CID 130901214

About 3-bromo-4-hydroxy-1-benzothiophene-6-carbonitrile

3-bromo-4-hydroxy-1-benzothiophene-6-carbonitrile (PubChem CID 130901214) has the molecular formula C₉H₄BrNOS and a molecular weight of 254.11 g/mol. Its IUPAC name is 3-bromo-4-hydroxy-1-benzothiophene-6-carbonitrile.

Molecular Properties

• Compound Name: 3-bromo-4-hydroxy-1-benzothiophene-6-carbonitrile
• PubChem CID: 130901214
• Molecular Formula: C₉H₄BrNOS
• Molecular Weight: 254.11 g/mol
• Exact Mass: 252.92
• IUPAC Name: 3-bromo-4-hydroxy-1-benzothiophene-6-carbonitrile
• SMILES: N#Cc1cc(O)c2c(Br)csc2c1
• InChI: InChI=1S/C9H4BrNOS/c10-6-4-13-8-2-5(3-11)1-7(12)9(6)8/h1-2,4,12H
• InChIKey: RQQUTKWEBGTARB-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 44.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	254.11
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-hydroxy-1-benzothiophene-6-carbonitrile?

The IUPAC name of 3-bromo-4-hydroxy-1-benzothiophene-6-carbonitrile (CID 130901214) is 3-bromo-4-hydroxy-1-benzothiophene-6-carbonitrile.

What is the SMILES notation for 3-bromo-4-hydroxy-1-benzothiophene-6-carbonitrile?

The canonical SMILES for 3-bromo-4-hydroxy-1-benzothiophene-6-carbonitrile is N#Cc1cc(O)c2c(Br)csc2c1.

What is the InChIKey of 3-bromo-4-hydroxy-1-benzothiophene-6-carbonitrile?

The InChIKey is RQQUTKWEBGTARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrNOS/c10-6-4-13-8-2-5(3-11)1-7(12)9(6)8/h1-2,4,12H.

What are the key properties of 3-bromo-4-hydroxy-1-benzothiophene-6-carbonitrile?

3-bromo-4-hydroxy-1-benzothiophene-6-carbonitrile has a molecular weight of 254.11 g/mol, XLogP of 3.24, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-4-hydroxy-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 130901214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130901214 — identifiers, structure, computed properties (public domain)

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