2-(1,1-dioxothiolan-3-yl)-3-methylpent-4-enoic acid

C10H16O4S — CID 79418598

IUPAC2-(1,1-dioxothiolan-3-yl)-3-methylpent-4-enoic acid
SMILESC=CC(C)C(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H16O4S/c1-3-7(2)9(10(11)12)8-4-5-15(13,14)6-8/h3,7-9H,1,4-6H2,2H3,(H,11,12)
InChIKeyZFRYHAGBQIULSI-UHFFFAOYSA-N
MW232.30 g/mol
LogP0.94
Rot. Bonds4

About 2-(1,1-dioxothiolan-3-yl)-3-methylpent-4-enoic acid

2-(1,1-dioxothiolan-3-yl)-3-methylpent-4-enoic acid (PubChem CID 79418598) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-3-methylpent-4-enoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-3-methylpent-4-enoic acid
PubChem CID79418598
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Name2-(1,1-dioxothiolan-3-yl)-3-methylpent-4-enoic acid
SMILESC=CC(C)C(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H16O4S/c1-3-7(2)9(10(11)12)8-4-5-15(13,14)6-8/h3,7-9H,1,4-6H2,2H3,(H,11,12)
InChIKeyZFRYHAGBQIULSI-UHFFFAOYSA-N
XLogP0.94
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-methylpent-4-enoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-methylpent-4-enoic acid (CID 79418598) is 2-(1,1-dioxothiolan-3-yl)-3-methylpent-4-enoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-3-methylpent-4-enoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-3-methylpent-4-enoic acid is C=CC(C)C(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-3-methylpent-4-enoic acid?
The InChIKey is ZFRYHAGBQIULSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c1-3-7(2)9(10(11)12)8-4-5-15(13,14)6-8/h3,7-9H,1,4-6H2,2H3,(H,11,12).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-3-methylpent-4-enoic acid?
2-(1,1-dioxothiolan-3-yl)-3-methylpent-4-enoic acid has a molecular weight of 232.30 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-3-methylpent-4-enoic acid is sourced from PubChem (CID 79418598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).