2-(chloromethyl)-1-benzothiophene

C9H7ClS — CID 12813837

IUPAC2-(chloromethyl)-1-benzothiophene
SMILESClCc1cc2ccccc2s1
InChIInChI=1S/C9H7ClS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-5H,6H2
InChIKeyJHDSVVPTMIYVGV-UHFFFAOYSA-N
MW182.68 g/mol
LogP3.64
Rot. Bonds1

About 2-(chloromethyl)-1-benzothiophene

2-(chloromethyl)-1-benzothiophene (PubChem CID 12813837) has the molecular formula C9H7ClS and a molecular weight of 182.68 g/mol. Its IUPAC name is 2-(chloromethyl)-1-benzothiophene.

Molecular Properties

Compound Name2-(chloromethyl)-1-benzothiophene
PubChem CID12813837
Molecular FormulaC9H7ClS
Molecular Weight182.68 g/mol
Exact Mass182.00
IUPAC Name2-(chloromethyl)-1-benzothiophene
SMILESClCc1cc2ccccc2s1
InChIInChI=1S/C9H7ClS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-5H,6H2
InChIKeyJHDSVVPTMIYVGV-UHFFFAOYSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.68
LogP ≤ 53.64
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 2-(chloromethyl)-1-benzothiophene?
The IUPAC name of 2-(chloromethyl)-1-benzothiophene (CID 12813837) is 2-(chloromethyl)-1-benzothiophene.
What is the SMILES notation for 2-(chloromethyl)-1-benzothiophene?
The canonical SMILES for 2-(chloromethyl)-1-benzothiophene is ClCc1cc2ccccc2s1.
What is the InChIKey of 2-(chloromethyl)-1-benzothiophene?
The InChIKey is JHDSVVPTMIYVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-5H,6H2.
What are the key properties of 2-(chloromethyl)-1-benzothiophene?
2-(chloromethyl)-1-benzothiophene has a molecular weight of 182.68 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-benzothiophene is sourced from PubChem (CID 12813837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).