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

C9H16O4S — CID 61129315

IUPAC2-(1,1-dioxothiolan-3-yl)pentanoic acid
SMILESCCCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16O4S/c1-2-3-8(9(10)11)7-4-5-14(12,13)6-7/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeyKPWFOJVHQDNHKG-UHFFFAOYSA-N
MW220.29 g/mol
LogP0.92
Rot. Bonds4

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

2-(1,1-dioxothiolan-3-yl)pentanoic acid (PubChem CID 61129315) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)pentanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)pentanoic acid
PubChem CID61129315
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name2-(1,1-dioxothiolan-3-yl)pentanoic acid
SMILESCCCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16O4S/c1-2-3-8(9(10)11)7-4-5-14(12,13)6-7/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeyKPWFOJVHQDNHKG-UHFFFAOYSA-N
XLogP0.92
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)pentanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)pentanoic acid (CID 61129315) is 2-(1,1-dioxothiolan-3-yl)pentanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)pentanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)pentanoic acid is CCCC(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)pentanoic acid?
The InChIKey is KPWFOJVHQDNHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-2-3-8(9(10)11)7-4-5-14(12,13)6-7/h7-8H,2-6H2,1H3,(H,10,11).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)pentanoic acid?
2-(1,1-dioxothiolan-3-yl)pentanoic acid has a molecular weight of 220.29 g/mol, XLogP of 0.92, 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)pentanoic acid is sourced from PubChem (CID 61129315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).