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

C9H7Cl2NS — CID 130969549

IUPAC3-chloro-7-(chloromethyl)-1-benzothiophen-4-amine
SMILESNc1ccc(CCl)c2scc(Cl)c12
InChIInChI=1S/C9H7Cl2NS/c10-3-5-1-2-7(12)8-6(11)4-13-9(5)8/h1-2,4H,3,12H2
InChIKeyLXEHVGJKXIIQBA-UHFFFAOYSA-N
MW232.14 g/mol
LogP3.88
Rot. Bonds1

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 Name3-chloro-7-(chloromethyl)-1-benzothiophen-4-amine
PubChem CID130969549
Molecular FormulaC9H7Cl2NS
Molecular Weight232.14 g/mol
Exact Mass230.97
IUPAC Name3-chloro-7-(chloromethyl)-1-benzothiophen-4-amine
SMILESNc1ccc(CCl)c2scc(Cl)c12
InChIInChI=1S/C9H7Cl2NS/c10-3-5-1-2-7(12)8-6(11)4-13-9(5)8/h1-2,4H,3,12H2
InChIKeyLXEHVGJKXIIQBA-UHFFFAOYSA-N
XLogP3.88
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.14
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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).