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

C11H20O4S — CID 61128371

IUPAC2-(1,1-dioxothiolan-3-yl)heptanoic acid
SMILESCCCCCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20O4S/c1-2-3-4-5-10(11(12)13)9-6-7-16(14,15)8-9/h9-10H,2-8H2,1H3,(H,12,13)
InChIKeyAWCNEQXFASEUKP-UHFFFAOYSA-N
MW248.34 g/mol
LogP1.70
Rot. Bonds6

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

2-(1,1-dioxothiolan-3-yl)heptanoic acid (PubChem CID 61128371) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)heptanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)heptanoic acid
PubChem CID61128371
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Name2-(1,1-dioxothiolan-3-yl)heptanoic acid
SMILESCCCCCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20O4S/c1-2-3-4-5-10(11(12)13)9-6-7-16(14,15)8-9/h9-10H,2-8H2,1H3,(H,12,13)
InChIKeyAWCNEQXFASEUKP-UHFFFAOYSA-N
XLogP1.70
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.70
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)heptanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)heptanoic acid (CID 61128371) is 2-(1,1-dioxothiolan-3-yl)heptanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)heptanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)heptanoic acid is CCCCCC(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)heptanoic acid?
The InChIKey is AWCNEQXFASEUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c1-2-3-4-5-10(11(12)13)9-6-7-16(14,15)8-9/h9-10H,2-8H2,1H3,(H,12,13).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)heptanoic acid?
2-(1,1-dioxothiolan-3-yl)heptanoic acid has a molecular weight of 248.34 g/mol, XLogP of 1.70, 6 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)heptanoic acid is sourced from PubChem (CID 61128371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).