6-bromo-3-phenyl-1-benzothiophene-2-carbonyl chloride

C15H8BrClOS — CID 89380803

IUPAC6-bromo-3-phenyl-1-benzothiophene-2-carbonyl chloride
SMILESO=C(Cl)c1sc2cc(Br)ccc2c1-c1ccccc1
InChIInChI=1S/C15H8BrClOS/c16-10-6-7-11-12(8-10)19-14(15(17)18)13(11)9-4-2-1-3-5-9/h1-8H
InChIKeyWTHOBYFTUBXJOX-UHFFFAOYSA-N
MW351.65 g/mol
LogP5.71
Rot. Bonds2

About 6-bromo-3-phenyl-1-benzothiophene-2-carbonyl chloride

6-bromo-3-phenyl-1-benzothiophene-2-carbonyl chloride (PubChem CID 89380803) has the molecular formula C15H8BrClOS and a molecular weight of 351.65 g/mol. Its IUPAC name is 6-bromo-3-phenyl-1-benzothiophene-2-carbonyl chloride.

Molecular Properties

Compound Name6-bromo-3-phenyl-1-benzothiophene-2-carbonyl chloride
PubChem CID89380803
Molecular FormulaC15H8BrClOS
Molecular Weight351.65 g/mol
Exact Mass349.92
IUPAC Name6-bromo-3-phenyl-1-benzothiophene-2-carbonyl chloride
SMILESO=C(Cl)c1sc2cc(Br)ccc2c1-c1ccccc1
InChIInChI=1S/C15H8BrClOS/c16-10-6-7-11-12(8-10)19-14(15(17)18)13(11)9-4-2-1-3-5-9/h1-8H
InChIKeyWTHOBYFTUBXJOX-UHFFFAOYSA-N
XLogP5.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.65
LogP ≤ 55.71
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 6-bromo-3-phenyl-1-benzothiophene-2-carbonyl chloride?
The IUPAC name of 6-bromo-3-phenyl-1-benzothiophene-2-carbonyl chloride (CID 89380803) is 6-bromo-3-phenyl-1-benzothiophene-2-carbonyl chloride.
What is the SMILES notation for 6-bromo-3-phenyl-1-benzothiophene-2-carbonyl chloride?
The canonical SMILES for 6-bromo-3-phenyl-1-benzothiophene-2-carbonyl chloride is O=C(Cl)c1sc2cc(Br)ccc2c1-c1ccccc1.
What is the InChIKey of 6-bromo-3-phenyl-1-benzothiophene-2-carbonyl chloride?
The InChIKey is WTHOBYFTUBXJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrClOS/c16-10-6-7-11-12(8-10)19-14(15(17)18)13(11)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 6-bromo-3-phenyl-1-benzothiophene-2-carbonyl chloride?
6-bromo-3-phenyl-1-benzothiophene-2-carbonyl chloride has a molecular weight of 351.65 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-phenyl-1-benzothiophene-2-carbonyl chloride is sourced from PubChem (CID 89380803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).