3,4,5-trichlorothiophene-2-carbonyl chloride

C5Cl4OS — CID 7010308

IUPAC3,4,5-trichlorothiophene-2-carbonyl chloride
SMILESO=C(Cl)c1sc(Cl)c(Cl)c1Cl
InChIInChI=1S/C5Cl4OS/c6-1-2(7)5(9)11-3(1)4(8)10
InChIKeyASESVIHJSOBINF-UHFFFAOYSA-N
MW249.93 g/mol
LogP4.09
Rot. Bonds1

About 3,4,5-trichlorothiophene-2-carbonyl chloride

3,4,5-trichlorothiophene-2-carbonyl chloride (PubChem CID 7010308) has the molecular formula C5Cl4OS and a molecular weight of 249.93 g/mol. Its IUPAC name is 3,4,5-trichlorothiophene-2-carbonyl chloride.

Molecular Properties

Compound Name3,4,5-trichlorothiophene-2-carbonyl chloride
PubChem CID7010308
Molecular FormulaC5Cl4OS
Molecular Weight249.93 g/mol
Exact Mass247.84
IUPAC Name3,4,5-trichlorothiophene-2-carbonyl chloride
SMILESO=C(Cl)c1sc(Cl)c(Cl)c1Cl
InChIInChI=1S/C5Cl4OS/c6-1-2(7)5(9)11-3(1)4(8)10
InChIKeyASESVIHJSOBINF-UHFFFAOYSA-N
XLogP4.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.93
LogP ≤ 54.09
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 3,4,5-trichlorothiophene-2-carbonyl chloride?
The IUPAC name of 3,4,5-trichlorothiophene-2-carbonyl chloride (CID 7010308) is 3,4,5-trichlorothiophene-2-carbonyl chloride.
What is the SMILES notation for 3,4,5-trichlorothiophene-2-carbonyl chloride?
The canonical SMILES for 3,4,5-trichlorothiophene-2-carbonyl chloride is O=C(Cl)c1sc(Cl)c(Cl)c1Cl.
What is the InChIKey of 3,4,5-trichlorothiophene-2-carbonyl chloride?
The InChIKey is ASESVIHJSOBINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5Cl4OS/c6-1-2(7)5(9)11-3(1)4(8)10.
What are the key properties of 3,4,5-trichlorothiophene-2-carbonyl chloride?
3,4,5-trichlorothiophene-2-carbonyl chloride has a molecular weight of 249.93 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trichlorothiophene-2-carbonyl chloride is sourced from PubChem (CID 7010308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).