3-(bromomethyl)-4-chloro-5-fluoro-1-benzothiophene

C9H5BrClFS — CID 131075995

IUPAC3-(bromomethyl)-4-chloro-5-fluoro-1-benzothiophene
SMILESFc1ccc2scc(CBr)c2c1Cl
InChIInChI=1S/C9H5BrClFS/c10-3-5-4-13-7-2-1-6(12)9(11)8(5)7/h1-2,4H,3H2
InChIKeyYNVCIXUCTDOQDC-UHFFFAOYSA-N
MW279.56 g/mol
LogP4.59
Rot. Bonds1

About 3-(bromomethyl)-4-chloro-5-fluoro-1-benzothiophene

3-(bromomethyl)-4-chloro-5-fluoro-1-benzothiophene (PubChem CID 131075995) has the molecular formula C9H5BrClFS and a molecular weight of 279.56 g/mol. Its IUPAC name is 3-(bromomethyl)-4-chloro-5-fluoro-1-benzothiophene.

Molecular Properties

Compound Name3-(bromomethyl)-4-chloro-5-fluoro-1-benzothiophene
PubChem CID131075995
Molecular FormulaC9H5BrClFS
Molecular Weight279.56 g/mol
Exact Mass277.90
IUPAC Name3-(bromomethyl)-4-chloro-5-fluoro-1-benzothiophene
SMILESFc1ccc2scc(CBr)c2c1Cl
InChIInChI=1S/C9H5BrClFS/c10-3-5-4-13-7-2-1-6(12)9(11)8(5)7/h1-2,4H,3H2
InChIKeyYNVCIXUCTDOQDC-UHFFFAOYSA-N
XLogP4.59
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 ≤ 54.59
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)-4-chloro-5-fluoro-1-benzothiophene?
The IUPAC name of 3-(bromomethyl)-4-chloro-5-fluoro-1-benzothiophene (CID 131075995) is 3-(bromomethyl)-4-chloro-5-fluoro-1-benzothiophene.
What is the SMILES notation for 3-(bromomethyl)-4-chloro-5-fluoro-1-benzothiophene?
The canonical SMILES for 3-(bromomethyl)-4-chloro-5-fluoro-1-benzothiophene is Fc1ccc2scc(CBr)c2c1Cl.
What is the InChIKey of 3-(bromomethyl)-4-chloro-5-fluoro-1-benzothiophene?
The InChIKey is YNVCIXUCTDOQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClFS/c10-3-5-4-13-7-2-1-6(12)9(11)8(5)7/h1-2,4H,3H2.
What are the key properties of 3-(bromomethyl)-4-chloro-5-fluoro-1-benzothiophene?
3-(bromomethyl)-4-chloro-5-fluoro-1-benzothiophene has a molecular weight of 279.56 g/mol, XLogP of 4.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-chloro-5-fluoro-1-benzothiophene is sourced from PubChem (CID 131075995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).