2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl chloride

C6H7ClO3S — CID 13356225

IUPAC2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl chloride
SMILESO=C(Cl)CC1C=CS(=O)(=O)C1
InChIInChI=1S/C6H7ClO3S/c7-6(8)3-5-1-2-11(9,10)4-5/h1-2,5H,3-4H2
InChIKeyABFREUNSXCELEP-UHFFFAOYSA-N
MW194.64 g/mol
LogP0.70
Rot. Bonds2

About 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl chloride

2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl chloride (PubChem CID 13356225) has the molecular formula C6H7ClO3S and a molecular weight of 194.64 g/mol. Its IUPAC name is 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl chloride.

Molecular Properties

Compound Name2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl chloride
PubChem CID13356225
Molecular FormulaC6H7ClO3S
Molecular Weight194.64 g/mol
Exact Mass193.98
IUPAC Name2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl chloride
SMILESO=C(Cl)CC1C=CS(=O)(=O)C1
InChIInChI=1S/C6H7ClO3S/c7-6(8)3-5-1-2-11(9,10)4-5/h1-2,5H,3-4H2
InChIKeyABFREUNSXCELEP-UHFFFAOYSA-N
XLogP0.70
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.64
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl chloride?
The IUPAC name of 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl chloride (CID 13356225) is 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl chloride.
What is the SMILES notation for 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl chloride?
The canonical SMILES for 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl chloride is O=C(Cl)CC1C=CS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl chloride?
The InChIKey is ABFREUNSXCELEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClO3S/c7-6(8)3-5-1-2-11(9,10)4-5/h1-2,5H,3-4H2.
What are the key properties of 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl chloride?
2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl chloride has a molecular weight of 194.64 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl chloride is sourced from PubChem (CID 13356225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).