2-(1,1-dioxothiolan-3-yl)nonanoic acid

C13H24O4S — CID 61131026

IUPAC2-(1,1-dioxothiolan-3-yl)nonanoic acid
SMILESCCCCCCCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H24O4S/c1-2-3-4-5-6-7-12(13(14)15)11-8-9-18(16,17)10-11/h11-12H,2-10H2,1H3,(H,14,15)
InChIKeyVIFFHYGOGMGDIS-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.48
Rot. Bonds8

About 2-(1,1-dioxothiolan-3-yl)nonanoic acid

2-(1,1-dioxothiolan-3-yl)nonanoic acid (PubChem CID 61131026) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)nonanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)nonanoic acid
PubChem CID61131026
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Name2-(1,1-dioxothiolan-3-yl)nonanoic acid
SMILESCCCCCCCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H24O4S/c1-2-3-4-5-6-7-12(13(14)15)11-8-9-18(16,17)10-11/h11-12H,2-10H2,1H3,(H,14,15)
InChIKeyVIFFHYGOGMGDIS-UHFFFAOYSA-N
XLogP2.48
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)nonanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)nonanoic acid (CID 61131026) is 2-(1,1-dioxothiolan-3-yl)nonanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)nonanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)nonanoic acid is CCCCCCCC(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)nonanoic acid?
The InChIKey is VIFFHYGOGMGDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4S/c1-2-3-4-5-6-7-12(13(14)15)11-8-9-18(16,17)10-11/h11-12H,2-10H2,1H3,(H,14,15).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)nonanoic acid?
2-(1,1-dioxothiolan-3-yl)nonanoic acid has a molecular weight of 276.40 g/mol, XLogP of 2.48, 8 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)nonanoic acid is sourced from PubChem (CID 61131026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).