3-(bromomethyl)-5-chloro-1-benzothiophene

C9H6BrClS — CID 2779857

IUPAC3-(bromomethyl)-5-chloro-1-benzothiophene
SMILESClc1ccc2scc(CBr)c2c1
InChIInChI=1S/C9H6BrClS/c10-4-6-5-12-9-2-1-7(11)3-8(6)9/h1-3,5H,4H2
InChIKeyFKQSFVITUNJLCY-UHFFFAOYSA-N
MW261.57 g/mol
LogP4.45
Rot. Bonds1

About 3-(bromomethyl)-5-chloro-1-benzothiophene

3-(bromomethyl)-5-chloro-1-benzothiophene (PubChem CID 2779857) has the molecular formula C9H6BrClS and a molecular weight of 261.57 g/mol. Its IUPAC name is 3-(bromomethyl)-5-chloro-1-benzothiophene.

Molecular Properties

Compound Name3-(bromomethyl)-5-chloro-1-benzothiophene
PubChem CID2779857
Molecular FormulaC9H6BrClS
Molecular Weight261.57 g/mol
Exact Mass259.91
IUPAC Name3-(bromomethyl)-5-chloro-1-benzothiophene
SMILESClc1ccc2scc(CBr)c2c1
InChIInChI=1S/C9H6BrClS/c10-4-6-5-12-9-2-1-7(11)3-8(6)9/h1-3,5H,4H2
InChIKeyFKQSFVITUNJLCY-UHFFFAOYSA-N
XLogP4.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.57
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-chloro-1-benzothiophene?
The IUPAC name of 3-(bromomethyl)-5-chloro-1-benzothiophene (CID 2779857) is 3-(bromomethyl)-5-chloro-1-benzothiophene.
What is the SMILES notation for 3-(bromomethyl)-5-chloro-1-benzothiophene?
The canonical SMILES for 3-(bromomethyl)-5-chloro-1-benzothiophene is Clc1ccc2scc(CBr)c2c1.
What is the InChIKey of 3-(bromomethyl)-5-chloro-1-benzothiophene?
The InChIKey is FKQSFVITUNJLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClS/c10-4-6-5-12-9-2-1-7(11)3-8(6)9/h1-3,5H,4H2.
What are the key properties of 3-(bromomethyl)-5-chloro-1-benzothiophene?
3-(bromomethyl)-5-chloro-1-benzothiophene has a molecular weight of 261.57 g/mol, XLogP of 4.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-chloro-1-benzothiophene is sourced from PubChem (CID 2779857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).