2-(1,1-dioxothiolan-3-yl)-5-methylhexanoic acid

C11H20O4S — CID 55133805

IUPAC2-(1,1-dioxothiolan-3-yl)-5-methylhexanoic acid
SMILESCC(C)CCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20O4S/c1-8(2)3-4-10(11(12)13)9-5-6-16(14,15)7-9/h8-10H,3-7H2,1-2H3,(H,12,13)
InChIKeyUMVWEGXUDPEDRR-UHFFFAOYSA-N
MW248.34 g/mol
LogP1.56
Rot. Bonds5

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

2-(1,1-dioxothiolan-3-yl)-5-methylhexanoic acid (PubChem CID 55133805) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-5-methylhexanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-5-methylhexanoic acid
PubChem CID55133805
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Name2-(1,1-dioxothiolan-3-yl)-5-methylhexanoic acid
SMILESCC(C)CCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20O4S/c1-8(2)3-4-10(11(12)13)9-5-6-16(14,15)7-9/h8-10H,3-7H2,1-2H3,(H,12,13)
InChIKeyUMVWEGXUDPEDRR-UHFFFAOYSA-N
XLogP1.56
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.56
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)-5-methylhexanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5-methylhexanoic acid (CID 55133805) is 2-(1,1-dioxothiolan-3-yl)-5-methylhexanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-5-methylhexanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-5-methylhexanoic acid is CC(C)CCC(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-5-methylhexanoic acid?
The InChIKey is UMVWEGXUDPEDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c1-8(2)3-4-10(11(12)13)9-5-6-16(14,15)7-9/h8-10H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-5-methylhexanoic acid?
2-(1,1-dioxothiolan-3-yl)-5-methylhexanoic acid has a molecular weight of 248.34 g/mol, XLogP of 1.56, 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)-5-methylhexanoic acid is sourced from PubChem (CID 55133805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).