2-iodo-1-benzothiophene-5-carbonyl chloride

C9H4ClIOS — CID 87707537

IUPAC2-iodo-1-benzothiophene-5-carbonyl chloride
SMILESO=C(Cl)c1ccc2sc(I)cc2c1
InChIInChI=1S/C9H4ClIOS/c10-9(12)5-1-2-7-6(3-5)4-8(11)13-7/h1-4H
InChIKeyWPPRLYMUVISXBX-UHFFFAOYSA-N
MW322.55 g/mol
LogP3.88
Rot. Bonds1

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

2-iodo-1-benzothiophene-5-carbonyl chloride (PubChem CID 87707537) has the molecular formula C9H4ClIOS and a molecular weight of 322.55 g/mol. Its IUPAC name is 2-iodo-1-benzothiophene-5-carbonyl chloride.

Molecular Properties

Compound Name2-iodo-1-benzothiophene-5-carbonyl chloride
PubChem CID87707537
Molecular FormulaC9H4ClIOS
Molecular Weight322.55 g/mol
Exact Mass321.87
IUPAC Name2-iodo-1-benzothiophene-5-carbonyl chloride
SMILESO=C(Cl)c1ccc2sc(I)cc2c1
InChIInChI=1S/C9H4ClIOS/c10-9(12)5-1-2-7-6(3-5)4-8(11)13-7/h1-4H
InChIKeyWPPRLYMUVISXBX-UHFFFAOYSA-N
XLogP3.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.55
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-benzothiophene-5-carbonyl chloride?
The IUPAC name of 2-iodo-1-benzothiophene-5-carbonyl chloride (CID 87707537) is 2-iodo-1-benzothiophene-5-carbonyl chloride.
What is the SMILES notation for 2-iodo-1-benzothiophene-5-carbonyl chloride?
The canonical SMILES for 2-iodo-1-benzothiophene-5-carbonyl chloride is O=C(Cl)c1ccc2sc(I)cc2c1.
What is the InChIKey of 2-iodo-1-benzothiophene-5-carbonyl chloride?
The InChIKey is WPPRLYMUVISXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClIOS/c10-9(12)5-1-2-7-6(3-5)4-8(11)13-7/h1-4H.
What are the key properties of 2-iodo-1-benzothiophene-5-carbonyl chloride?
2-iodo-1-benzothiophene-5-carbonyl chloride has a molecular weight of 322.55 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-benzothiophene-5-carbonyl chloride is sourced from PubChem (CID 87707537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).