4-ethenyl-1,1-dioxothiane-4-carboxylic acid

C8H12O4S — CID 118175843

IUPAC4-ethenyl-1,1-dioxothiane-4-carboxylic acid
SMILESC=CC1(C(=O)O)CCS(=O)(=O)CC1
InChIInChI=1S/C8H12O4S/c1-2-8(7(9)10)3-5-13(11,12)6-4-8/h2H,1,3-6H2,(H,9,10)
InChIKeyAXSICFWCJSCITF-UHFFFAOYSA-N
MW204.25 g/mol
LogP0.45
Rot. Bonds2

About 4-ethenyl-1,1-dioxothiane-4-carboxylic acid

4-ethenyl-1,1-dioxothiane-4-carboxylic acid (PubChem CID 118175843) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is 4-ethenyl-1,1-dioxothiane-4-carboxylic acid.

Molecular Properties

Compound Name4-ethenyl-1,1-dioxothiane-4-carboxylic acid
PubChem CID118175843
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name4-ethenyl-1,1-dioxothiane-4-carboxylic acid
SMILESC=CC1(C(=O)O)CCS(=O)(=O)CC1
InChIInChI=1S/C8H12O4S/c1-2-8(7(9)10)3-5-13(11,12)6-4-8/h2H,1,3-6H2,(H,9,10)
InChIKeyAXSICFWCJSCITF-UHFFFAOYSA-N
XLogP0.45
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-ethenyl-1,1-dioxothiane-4-carboxylate
CID 118175842
2-(1,1-Dioxothian-4-yl)but-3-enoic acid
CID 123138238
4-Ethenylthiane-4-carboxylic acid
CID 145681008
2-Cyclopropylsulfonyl-1-ethenylcyclopropane-1-carboxylic acid
CID 152029903
4-Ethenyl-1,1-dioxothiane-4-carboxylic acid;methyl 4-ethenyl-1,1-dioxothiane-4-carboxylate
CID 161566095
Methyl 1,1-dioxo-4-prop-2-enylthiane-4-carboxylate
CID 176204327
2-Methyl-2-(2-methylsulfonylethyl)but-3-enoic acid
CID 102639435
2-Ethenyl-5-ethylsulfonyl-2-methylpentanoic acid
CID 102639600
2-Ethenyl-2-methyl-5-methylsulfonylpentanoic acid
CID 102639611
2-(2-Ethylsulfonylethyl)-2-methylbut-3-enoic acid
CID 102639705
2-Methyl-2-(2-propylsulfonylethyl)but-3-enoic acid
CID 106727891
2-(2-Tert-butylsulfonylethyl)-2-methylbut-3-enoic acid
CID 106727892

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-1,1-dioxothiane-4-carboxylic acid?
The IUPAC name of 4-ethenyl-1,1-dioxothiane-4-carboxylic acid (CID 118175843) is 4-ethenyl-1,1-dioxothiane-4-carboxylic acid.
What is the SMILES notation for 4-ethenyl-1,1-dioxothiane-4-carboxylic acid?
The canonical SMILES for 4-ethenyl-1,1-dioxothiane-4-carboxylic acid is C=CC1(C(=O)O)CCS(=O)(=O)CC1.
What is the InChIKey of 4-ethenyl-1,1-dioxothiane-4-carboxylic acid?
The InChIKey is AXSICFWCJSCITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S/c1-2-8(7(9)10)3-5-13(11,12)6-4-8/h2H,1,3-6H2,(H,9,10).
What are the key properties of 4-ethenyl-1,1-dioxothiane-4-carboxylic acid?
4-ethenyl-1,1-dioxothiane-4-carboxylic acid has a molecular weight of 204.25 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-1,1-dioxothiane-4-carboxylic acid is sourced from PubChem (CID 118175843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).