3-chloro-1-benzothiophene-2-carbonyl chloride

C9H4Cl2OS — CID 519898

IUPAC3-chloro-1-benzothiophene-2-carbonyl chloride
SMILESO=C(Cl)c1sc2ccccc2c1Cl
InChIInChI=1S/C9H4Cl2OS/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H
InChIKeyGWKSSMDJEWPKCM-UHFFFAOYSA-N
MW231.10 g/mol
LogP3.93
Rot. Bonds1

About 3-chloro-1-benzothiophene-2-carbonyl chloride

3-chloro-1-benzothiophene-2-carbonyl chloride (PubChem CID 519898) has the molecular formula C9H4Cl2OS and a molecular weight of 231.10 g/mol. Its IUPAC name is 3-chloro-1-benzothiophene-2-carbonyl chloride.

Molecular Properties

Compound Name3-chloro-1-benzothiophene-2-carbonyl chloride
PubChem CID519898
Molecular FormulaC9H4Cl2OS
Molecular Weight231.10 g/mol
Exact Mass229.94
IUPAC Name3-chloro-1-benzothiophene-2-carbonyl chloride
SMILESO=C(Cl)c1sc2ccccc2c1Cl
InChIInChI=1S/C9H4Cl2OS/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H
InChIKeyGWKSSMDJEWPKCM-UHFFFAOYSA-N
XLogP3.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.10
LogP ≤ 53.93
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 3-chloro-1-benzothiophene-2-carbonyl chloride?
The IUPAC name of 3-chloro-1-benzothiophene-2-carbonyl chloride (CID 519898) is 3-chloro-1-benzothiophene-2-carbonyl chloride.
What is the SMILES notation for 3-chloro-1-benzothiophene-2-carbonyl chloride?
The canonical SMILES for 3-chloro-1-benzothiophene-2-carbonyl chloride is O=C(Cl)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-1-benzothiophene-2-carbonyl chloride?
The InChIKey is GWKSSMDJEWPKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2OS/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H.
What are the key properties of 3-chloro-1-benzothiophene-2-carbonyl chloride?
3-chloro-1-benzothiophene-2-carbonyl chloride has a molecular weight of 231.10 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-benzothiophene-2-carbonyl chloride is sourced from PubChem (CID 519898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).