7-bromo-2-(chloromethyl)-1-benzothiophene

C9H6BrClS — CID 119025200

IUPAC7-bromo-2-(chloromethyl)-1-benzothiophene
SMILESClCc1cc2cccc(Br)c2s1
InChIInChI=1S/C9H6BrClS/c10-8-3-1-2-6-4-7(5-11)12-9(6)8/h1-4H,5H2
InChIKeyPVIXHJLJTMDRHZ-UHFFFAOYSA-N
MW261.57 g/mol
LogP4.40
Rot. Bonds1

About 7-bromo-2-(chloromethyl)-1-benzothiophene

7-bromo-2-(chloromethyl)-1-benzothiophene (PubChem CID 119025200) has the molecular formula C9H6BrClS and a molecular weight of 261.57 g/mol. Its IUPAC name is 7-bromo-2-(chloromethyl)-1-benzothiophene.

Molecular Properties

Compound Name7-bromo-2-(chloromethyl)-1-benzothiophene
PubChem CID119025200
Molecular FormulaC9H6BrClS
Molecular Weight261.57 g/mol
Exact Mass259.91
IUPAC Name7-bromo-2-(chloromethyl)-1-benzothiophene
SMILESClCc1cc2cccc(Br)c2s1
InChIInChI=1S/C9H6BrClS/c10-8-3-1-2-6-4-7(5-11)12-9(6)8/h1-4H,5H2
InChIKeyPVIXHJLJTMDRHZ-UHFFFAOYSA-N
XLogP4.40
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 ≤ 54.40
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 7-bromo-2-(chloromethyl)-1-benzothiophene?
The IUPAC name of 7-bromo-2-(chloromethyl)-1-benzothiophene (CID 119025200) is 7-bromo-2-(chloromethyl)-1-benzothiophene.
What is the SMILES notation for 7-bromo-2-(chloromethyl)-1-benzothiophene?
The canonical SMILES for 7-bromo-2-(chloromethyl)-1-benzothiophene is ClCc1cc2cccc(Br)c2s1.
What is the InChIKey of 7-bromo-2-(chloromethyl)-1-benzothiophene?
The InChIKey is PVIXHJLJTMDRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClS/c10-8-3-1-2-6-4-7(5-11)12-9(6)8/h1-4H,5H2.
What are the key properties of 7-bromo-2-(chloromethyl)-1-benzothiophene?
7-bromo-2-(chloromethyl)-1-benzothiophene has a molecular weight of 261.57 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(chloromethyl)-1-benzothiophene is sourced from PubChem (CID 119025200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).