5-bromo-1-benzothiophene-2-carbonyl chloride

C9H4BrClOS — CID 2795570

IUPAC5-bromo-1-benzothiophene-2-carbonyl chloride
SMILESO=C(Cl)c1cc2cc(Br)ccc2s1
InChIInChI=1S/C9H4BrClOS/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H
InChIKeyLRYLQGGHNAOVLT-UHFFFAOYSA-N
MW275.55 g/mol
LogP4.04
Rot. Bonds1

About 5-bromo-1-benzothiophene-2-carbonyl chloride

5-bromo-1-benzothiophene-2-carbonyl chloride (PubChem CID 2795570) has the molecular formula C9H4BrClOS and a molecular weight of 275.55 g/mol. Its IUPAC name is 5-bromo-1-benzothiophene-2-carbonyl chloride.

Molecular Properties

Compound Name5-bromo-1-benzothiophene-2-carbonyl chloride
PubChem CID2795570
Molecular FormulaC9H4BrClOS
Molecular Weight275.55 g/mol
Exact Mass273.89
IUPAC Name5-bromo-1-benzothiophene-2-carbonyl chloride
SMILESO=C(Cl)c1cc2cc(Br)ccc2s1
InChIInChI=1S/C9H4BrClOS/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H
InChIKeyLRYLQGGHNAOVLT-UHFFFAOYSA-N
XLogP4.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.55
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-benzothiophene-2-carbonyl chloride?
The IUPAC name of 5-bromo-1-benzothiophene-2-carbonyl chloride (CID 2795570) is 5-bromo-1-benzothiophene-2-carbonyl chloride.
What is the SMILES notation for 5-bromo-1-benzothiophene-2-carbonyl chloride?
The canonical SMILES for 5-bromo-1-benzothiophene-2-carbonyl chloride is O=C(Cl)c1cc2cc(Br)ccc2s1.
What is the InChIKey of 5-bromo-1-benzothiophene-2-carbonyl chloride?
The InChIKey is LRYLQGGHNAOVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrClOS/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H.
What are the key properties of 5-bromo-1-benzothiophene-2-carbonyl chloride?
5-bromo-1-benzothiophene-2-carbonyl chloride has a molecular weight of 275.55 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-benzothiophene-2-carbonyl chloride is sourced from PubChem (CID 2795570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).