4-(bromomethyl)-3-chloro-1-benzothiophen-6-amine

C₉H₇BrClNS — CID 130878499

About 4-(bromomethyl)-3-chloro-1-benzothiophen-6-amine

4-(bromomethyl)-3-chloro-1-benzothiophen-6-amine (PubChem CID 130878499) has the molecular formula C₉H₇BrClNS and a molecular weight of 276.59 g/mol. Its IUPAC name is 4-(bromomethyl)-3-chloro-1-benzothiophen-6-amine.

Molecular Properties

• Compound Name: 4-(bromomethyl)-3-chloro-1-benzothiophen-6-amine
• PubChem CID: 130878499
• Molecular Formula: C₉H₇BrClNS
• Molecular Weight: 276.59 g/mol
• Exact Mass: 274.92
• IUPAC Name: 4-(bromomethyl)-3-chloro-1-benzothiophen-6-amine
• SMILES: Nc1cc(CBr)c2c(Cl)csc2c1
• InChI: InChI=1S/C9H7BrClNS/c10-3-5-1-6(12)2-8-9(5)7(11)4-13-8/h1-2,4H,3,12H2
• InChIKey: DLSQYXNPLJTJFN-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 26.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	276.59
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-3-chloro-1-benzothiophen-6-amine?

The IUPAC name of 4-(bromomethyl)-3-chloro-1-benzothiophen-6-amine (CID 130878499) is 4-(bromomethyl)-3-chloro-1-benzothiophen-6-amine.

What is the SMILES notation for 4-(bromomethyl)-3-chloro-1-benzothiophen-6-amine?

The canonical SMILES for 4-(bromomethyl)-3-chloro-1-benzothiophen-6-amine is Nc1cc(CBr)c2c(Cl)csc2c1.

What is the InChIKey of 4-(bromomethyl)-3-chloro-1-benzothiophen-6-amine?

The InChIKey is DLSQYXNPLJTJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClNS/c10-3-5-1-6(12)2-8-9(5)7(11)4-13-8/h1-2,4H,3,12H2.

What are the key properties of 4-(bromomethyl)-3-chloro-1-benzothiophen-6-amine?

4-(bromomethyl)-3-chloro-1-benzothiophen-6-amine has a molecular weight of 276.59 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(bromomethyl)-3-chloro-1-benzothiophen-6-amine is sourced from PubChem (CID 130878499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130878499 — identifiers, structure, computed properties (public domain)

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