4-(bromomethyl)-2-chloro-1-benzothiophene

C9H6BrClS — CID 14780509

IUPAC4-(bromomethyl)-2-chloro-1-benzothiophene
SMILESClc1cc2c(CBr)cccc2s1
InChIInChI=1S/C9H6BrClS/c10-5-6-2-1-3-8-7(6)4-9(11)12-8/h1-4H,5H2
InChIKeyZIOCAFZZRBTWEI-UHFFFAOYSA-N
MW261.57 g/mol
LogP4.45
Rot. Bonds1

About 4-(bromomethyl)-2-chloro-1-benzothiophene

4-(bromomethyl)-2-chloro-1-benzothiophene (PubChem CID 14780509) has the molecular formula C9H6BrClS and a molecular weight of 261.57 g/mol. Its IUPAC name is 4-(bromomethyl)-2-chloro-1-benzothiophene.

Molecular Properties

Compound Name4-(bromomethyl)-2-chloro-1-benzothiophene
PubChem CID14780509
Molecular FormulaC9H6BrClS
Molecular Weight261.57 g/mol
Exact Mass259.91
IUPAC Name4-(bromomethyl)-2-chloro-1-benzothiophene
SMILESClc1cc2c(CBr)cccc2s1
InChIInChI=1S/C9H6BrClS/c10-5-6-2-1-3-8-7(6)4-9(11)12-8/h1-4H,5H2
InChIKeyZIOCAFZZRBTWEI-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 4-(bromomethyl)-2-chloro-1-benzothiophene?
The IUPAC name of 4-(bromomethyl)-2-chloro-1-benzothiophene (CID 14780509) is 4-(bromomethyl)-2-chloro-1-benzothiophene.
What is the SMILES notation for 4-(bromomethyl)-2-chloro-1-benzothiophene?
The canonical SMILES for 4-(bromomethyl)-2-chloro-1-benzothiophene is Clc1cc2c(CBr)cccc2s1.
What is the InChIKey of 4-(bromomethyl)-2-chloro-1-benzothiophene?
The InChIKey is ZIOCAFZZRBTWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClS/c10-5-6-2-1-3-8-7(6)4-9(11)12-8/h1-4H,5H2.
What are the key properties of 4-(bromomethyl)-2-chloro-1-benzothiophene?
4-(bromomethyl)-2-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 4-(bromomethyl)-2-chloro-1-benzothiophene is sourced from PubChem (CID 14780509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).