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

C12H22O4S — CID 61131221

IUPAC2-(1,1-dioxothiolan-3-yl)octanoic acid
SMILESCCCCCCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22O4S/c1-2-3-4-5-6-11(12(13)14)10-7-8-17(15,16)9-10/h10-11H,2-9H2,1H3,(H,13,14)
InChIKeyCAEUUJDIXYPWDV-UHFFFAOYSA-N
MW262.37 g/mol
LogP2.09
Rot. Bonds7

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

2-(1,1-dioxothiolan-3-yl)octanoic acid (PubChem CID 61131221) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)octanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)octanoic acid
PubChem CID61131221
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Name2-(1,1-dioxothiolan-3-yl)octanoic acid
SMILESCCCCCCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22O4S/c1-2-3-4-5-6-11(12(13)14)10-7-8-17(15,16)9-10/h10-11H,2-9H2,1H3,(H,13,14)
InChIKeyCAEUUJDIXYPWDV-UHFFFAOYSA-N
XLogP2.09
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 52.09
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)octanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)octanoic acid (CID 61131221) is 2-(1,1-dioxothiolan-3-yl)octanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)octanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)octanoic acid is CCCCCCC(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)octanoic acid?
The InChIKey is CAEUUJDIXYPWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S/c1-2-3-4-5-6-11(12(13)14)10-7-8-17(15,16)9-10/h10-11H,2-9H2,1H3,(H,13,14).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)octanoic acid?
2-(1,1-dioxothiolan-3-yl)octanoic acid has a molecular weight of 262.37 g/mol, XLogP of 2.09, 7 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)octanoic acid is sourced from PubChem (CID 61131221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).