4-chlorothiophene-3-carbonyl chloride

C5H2Cl2OS — CID 12914796

IUPAC4-chlorothiophene-3-carbonyl chloride
SMILESO=C(Cl)c1cscc1Cl
InChIInChI=1S/C5H2Cl2OS/c6-4-2-9-1-3(4)5(7)8/h1-2H
InChIKeyXINKHPPAHJZEQZ-UHFFFAOYSA-N
MW181.04 g/mol
LogP2.78
Rot. Bonds1

About 4-chlorothiophene-3-carbonyl chloride

4-chlorothiophene-3-carbonyl chloride (PubChem CID 12914796) has the molecular formula C5H2Cl2OS and a molecular weight of 181.04 g/mol. Its IUPAC name is 4-chlorothiophene-3-carbonyl chloride.

Molecular Properties

Compound Name4-chlorothiophene-3-carbonyl chloride
PubChem CID12914796
Molecular FormulaC5H2Cl2OS
Molecular Weight181.04 g/mol
Exact Mass179.92
IUPAC Name4-chlorothiophene-3-carbonyl chloride
SMILESO=C(Cl)c1cscc1Cl
InChIInChI=1S/C5H2Cl2OS/c6-4-2-9-1-3(4)5(7)8/h1-2H
InChIKeyXINKHPPAHJZEQZ-UHFFFAOYSA-N
XLogP2.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.04
LogP ≤ 52.78
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 4-chlorothiophene-3-carbonyl chloride?
The IUPAC name of 4-chlorothiophene-3-carbonyl chloride (CID 12914796) is 4-chlorothiophene-3-carbonyl chloride.
What is the SMILES notation for 4-chlorothiophene-3-carbonyl chloride?
The canonical SMILES for 4-chlorothiophene-3-carbonyl chloride is O=C(Cl)c1cscc1Cl.
What is the InChIKey of 4-chlorothiophene-3-carbonyl chloride?
The InChIKey is XINKHPPAHJZEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2Cl2OS/c6-4-2-9-1-3(4)5(7)8/h1-2H.
What are the key properties of 4-chlorothiophene-3-carbonyl chloride?
4-chlorothiophene-3-carbonyl chloride has a molecular weight of 181.04 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorothiophene-3-carbonyl chloride is sourced from PubChem (CID 12914796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).