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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Related Compounds

2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 78442606
methyl 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetate
CID 7116289
N-[(1R)-1-(1-adamantyl)ethyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide
CID 40880552
2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-ethyl-N-(2-ethylbutyl)acetamide
CID 136576884
N-benzhydryl-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
CID 17495507
2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(2-methylcyclohexyl)acetamide
CID 21179639
2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(2-phenylethyl)acetamide
CID 21179634
2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)acetamide
CID 1382298
2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)acetamide
CID 166203022
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 46640871
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 46685735
1-[(2R,5S)-5-cyclopentyl-2-methylpiperidin-1-yl]-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)ethanone
CID 166300145

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).