2-(1,1-dioxothiolan-3-yl)-4-methylpentanoic acid

C10H18O4S — CID 61131223

IUPAC2-(1,1-dioxothiolan-3-yl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H18O4S/c1-7(2)5-9(10(11)12)8-3-4-15(13,14)6-8/h7-9H,3-6H2,1-2H3,(H,11,12)
InChIKeyDNOFFDSKQMBTFR-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.17
Rot. Bonds4

About 2-(1,1-dioxothiolan-3-yl)-4-methylpentanoic acid

2-(1,1-dioxothiolan-3-yl)-4-methylpentanoic acid (PubChem CID 61131223) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-4-methylpentanoic acid
PubChem CID61131223
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name2-(1,1-dioxothiolan-3-yl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H18O4S/c1-7(2)5-9(10(11)12)8-3-4-15(13,14)6-8/h7-9H,3-6H2,1-2H3,(H,11,12)
InChIKeyDNOFFDSKQMBTFR-UHFFFAOYSA-N
XLogP1.17
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1,1-dioxothiolan-3-yl)-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,1-Dioxo-1lambda6-thiolan-3-yl)acetic acid
CID 654641
2-Methyltetrahydrothiophene-2-carboxylic acid 1,1-dioxide
CID 18467934
2,2-Dimethyl-1,1-dioxo-1lambda6-thiolane-3-carboxylic acid
CID 137964721
2-(1,1-Dioxothiolan-3-yl)-4,4,4-trifluorobutanoic acid
CID 79425104
2-(1,1-Dioxothiolan-3-yl)-5,5,5-trifluoropentanoic acid
CID 79425436
2-(1,1-Dioxothiolan-3-yl)-4,4-difluorobutanoic acid
CID 79425653
2-(1,1-Dioxothiolan-3-yl)-4-fluorobutanoic acid
CID 80694793
2-(1,1-Dioxothiolan-3-yl)-5-fluoropentanoic acid
CID 81114245
2-(3-Fluoro-1,1-dioxothiolan-3-yl)propanoic acid
CID 105463818
3-(1,1-Dioxothiolan-3-yl)-3-fluorobutanoic acid
CID 105481717
3-(1,1-Dioxothiolan-3-yl)-2-fluoro-2-methylpropanoic acid
CID 105481718
2-(1,1-Dioxothiolan-3-yl)-6,6,6-trifluorohexanoic acid
CID 113326611

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-methylpentanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-methylpentanoic acid (CID 61131223) is 2-(1,1-dioxothiolan-3-yl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-4-methylpentanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-4-methylpentanoic acid is CC(C)CC(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-4-methylpentanoic acid?
The InChIKey is DNOFFDSKQMBTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-7(2)5-9(10(11)12)8-3-4-15(13,14)6-8/h7-9H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-4-methylpentanoic acid?
2-(1,1-dioxothiolan-3-yl)-4-methylpentanoic acid has a molecular weight of 234.32 g/mol, XLogP of 1.17, 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)-4-methylpentanoic acid is sourced from PubChem (CID 61131223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).