2-(1,1-dioxothiolan-3-yl)hex-5-enoic acid

C10H16O4S — CID 79424784

IUPAC2-(1,1-dioxothiolan-3-yl)hex-5-enoic acid
SMILESC=CCCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H16O4S/c1-2-3-4-9(10(11)12)8-5-6-15(13,14)7-8/h2,8-9H,1,3-7H2,(H,11,12)
InChIKeyMXQLBQZLLBQQBN-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.09
Rot. Bonds5

About 2-(1,1-dioxothiolan-3-yl)hex-5-enoic acid

2-(1,1-dioxothiolan-3-yl)hex-5-enoic acid (PubChem CID 79424784) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)hex-5-enoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)hex-5-enoic acid
PubChem CID79424784
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Name2-(1,1-dioxothiolan-3-yl)hex-5-enoic acid
SMILESC=CCCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H16O4S/c1-2-3-4-9(10(11)12)8-5-6-15(13,14)7-8/h2,8-9H,1,3-7H2,(H,11,12)
InChIKeyMXQLBQZLLBQQBN-UHFFFAOYSA-N
XLogP1.09
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1,1-dioxothiolan-3-yl)hex-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)hex-5-enoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)hex-5-enoic acid (CID 79424784) is 2-(1,1-dioxothiolan-3-yl)hex-5-enoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)hex-5-enoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)hex-5-enoic acid is C=CCCC(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)hex-5-enoic acid?
The InChIKey is MXQLBQZLLBQQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c1-2-3-4-9(10(11)12)8-5-6-15(13,14)7-8/h2,8-9H,1,3-7H2,(H,11,12).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)hex-5-enoic acid?
2-(1,1-dioxothiolan-3-yl)hex-5-enoic acid has a molecular weight of 232.30 g/mol, XLogP of 1.09, 5 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)hex-5-enoic acid is sourced from PubChem (CID 79424784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).