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

C9H7BrClNS — CID 130878499

IUPAC4-(bromomethyl)-3-chloro-1-benzothiophen-6-amine
SMILESNc1cc(CBr)c2c(Cl)csc2c1
InChIInChI=1S/C9H7BrClNS/c10-3-5-1-6(12)2-8-9(5)7(11)4-13-8/h1-2,4H,3,12H2
InChIKeyDLSQYXNPLJTJFN-UHFFFAOYSA-N
MW276.59 g/mol
LogP4.03
Rot. Bonds1

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 Name4-(bromomethyl)-3-chloro-1-benzothiophen-6-amine
PubChem CID130878499
Molecular FormulaC9H7BrClNS
Molecular Weight276.59 g/mol
Exact Mass274.92
IUPAC Name4-(bromomethyl)-3-chloro-1-benzothiophen-6-amine
SMILESNc1cc(CBr)c2c(Cl)csc2c1
InChIInChI=1S/C9H7BrClNS/c10-3-5-1-6(12)2-8-9(5)7(11)4-13-8/h1-2,4H,3,12H2
InChIKeyDLSQYXNPLJTJFN-UHFFFAOYSA-N
XLogP4.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.59
LogP ≤ 54.03
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'}

Analyze 4-(bromomethyl)-3-chloro-1-benzothiophen-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).