3-bromo-2-(chloromethyl)-4-fluoro-1-benzothiophene

C9H5BrClFS — CID 130816843

IUPAC3-bromo-2-(chloromethyl)-4-fluoro-1-benzothiophene
SMILESFc1cccc2sc(CCl)c(Br)c12
InChIInChI=1S/C9H5BrClFS/c10-9-7(4-11)13-6-3-1-2-5(12)8(6)9/h1-3H,4H2
InChIKeyCYDXTDMXRPPNSF-UHFFFAOYSA-N
MW279.56 g/mol
LogP4.54
Rot. Bonds1

About 3-bromo-2-(chloromethyl)-4-fluoro-1-benzothiophene

3-bromo-2-(chloromethyl)-4-fluoro-1-benzothiophene (PubChem CID 130816843) has the molecular formula C9H5BrClFS and a molecular weight of 279.56 g/mol. Its IUPAC name is 3-bromo-2-(chloromethyl)-4-fluoro-1-benzothiophene.

Molecular Properties

Compound Name3-bromo-2-(chloromethyl)-4-fluoro-1-benzothiophene
PubChem CID130816843
Molecular FormulaC9H5BrClFS
Molecular Weight279.56 g/mol
Exact Mass277.90
IUPAC Name3-bromo-2-(chloromethyl)-4-fluoro-1-benzothiophene
SMILESFc1cccc2sc(CCl)c(Br)c12
InChIInChI=1S/C9H5BrClFS/c10-9-7(4-11)13-6-3-1-2-5(12)8(6)9/h1-3H,4H2
InChIKeyCYDXTDMXRPPNSF-UHFFFAOYSA-N
XLogP4.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.56
LogP ≤ 54.54
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-bromo-2-(chloromethyl)-4-fluoro-1-benzothiophene?
The IUPAC name of 3-bromo-2-(chloromethyl)-4-fluoro-1-benzothiophene (CID 130816843) is 3-bromo-2-(chloromethyl)-4-fluoro-1-benzothiophene.
What is the SMILES notation for 3-bromo-2-(chloromethyl)-4-fluoro-1-benzothiophene?
The canonical SMILES for 3-bromo-2-(chloromethyl)-4-fluoro-1-benzothiophene is Fc1cccc2sc(CCl)c(Br)c12.
What is the InChIKey of 3-bromo-2-(chloromethyl)-4-fluoro-1-benzothiophene?
The InChIKey is CYDXTDMXRPPNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClFS/c10-9-7(4-11)13-6-3-1-2-5(12)8(6)9/h1-3H,4H2.
What are the key properties of 3-bromo-2-(chloromethyl)-4-fluoro-1-benzothiophene?
3-bromo-2-(chloromethyl)-4-fluoro-1-benzothiophene has a molecular weight of 279.56 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(chloromethyl)-4-fluoro-1-benzothiophene is sourced from PubChem (CID 130816843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).