3-chloro-7-(chloromethyl)-1-benzothiophen-4-amine

C₉H₇Cl₂NS — CID 130969549

About 3-chloro-7-(chloromethyl)-1-benzothiophen-4-amine

3-chloro-7-(chloromethyl)-1-benzothiophen-4-amine (PubChem CID 130969549) has the molecular formula C₉H₇Cl₂NS and a molecular weight of 232.14 g/mol. Its IUPAC name is 3-chloro-7-(chloromethyl)-1-benzothiophen-4-amine.

Molecular Properties

• Compound Name: 3-chloro-7-(chloromethyl)-1-benzothiophen-4-amine
• PubChem CID: 130969549
• Molecular Formula: C₉H₇Cl₂NS
• Molecular Weight: 232.14 g/mol
• Exact Mass: 230.97
• IUPAC Name: 3-chloro-7-(chloromethyl)-1-benzothiophen-4-amine
• SMILES: Nc1ccc(CCl)c2scc(Cl)c12
• InChI: InChI=1S/C9H7Cl2NS/c10-3-5-1-2-7(12)8-6(11)4-13-9(5)8/h1-2,4H,3,12H2
• InChIKey: LXEHVGJKXIIQBA-UHFFFAOYSA-N
• XLogP: 3.88
• 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	232.14
LogP ≤ 5	3.88
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 3-chloro-7-(chloromethyl)-1-benzothiophen-4-amine?

The IUPAC name of 3-chloro-7-(chloromethyl)-1-benzothiophen-4-amine (CID 130969549) is 3-chloro-7-(chloromethyl)-1-benzothiophen-4-amine.

What is the SMILES notation for 3-chloro-7-(chloromethyl)-1-benzothiophen-4-amine?

The canonical SMILES for 3-chloro-7-(chloromethyl)-1-benzothiophen-4-amine is Nc1ccc(CCl)c2scc(Cl)c12.

What is the InChIKey of 3-chloro-7-(chloromethyl)-1-benzothiophen-4-amine?

The InChIKey is LXEHVGJKXIIQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NS/c10-3-5-1-2-7(12)8-6(11)4-13-9(5)8/h1-2,4H,3,12H2.

What are the key properties of 3-chloro-7-(chloromethyl)-1-benzothiophen-4-amine?

3-chloro-7-(chloromethyl)-1-benzothiophen-4-amine has a molecular weight of 232.14 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-7-(chloromethyl)-1-benzothiophen-4-amine is sourced from PubChem (CID 130969549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130969549 — identifiers, structure, computed properties (public domain)

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