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

C8H14O4S — CID 84779133

IUPAC3-(1,1-dioxothiolan-3-yl)-2-methylpropanoic acid
SMILESCC(CC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C8H14O4S/c1-6(8(9)10)4-7-2-3-13(11,12)5-7/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyWHYGBJMESADTPC-UHFFFAOYSA-N
MW206.26 g/mol
LogP0.53
Rot. Bonds3

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

3-(1,1-dioxothiolan-3-yl)-2-methylpropanoic acid (PubChem CID 84779133) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)-2-methylpropanoic acid
PubChem CID84779133
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name3-(1,1-dioxothiolan-3-yl)-2-methylpropanoic acid
SMILESCC(CC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C8H14O4S/c1-6(8(9)10)4-7-2-3-13(11,12)5-7/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyWHYGBJMESADTPC-UHFFFAOYSA-N
XLogP0.53
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(1,1-dioxothiolan-3-yl)-2-methylpropanoic 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

3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methyl-3-oxopropanoic acid
CID 114897762
5-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpentanoic acid
CID 104686590
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylpentanoic acid
CID 21179604
1-(1,1-dioxothiolan-3-yl)-3-methylbut-3-en-2-ol
CID 105110471
1-(1,1-dioxothiolan-3-yl)-3-methyl-N-propylbut-3-en-2-amine
CID 105163585
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpropanoic acid
CID 43648891
(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 51892168
2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 57370502
(2S)-3-(4-hydroxycyclohexyl)-2-methylpropanoic acid
CID 99962556
1-cyclopentyl-3-(1,1-dioxothiolan-3-yl)propan-2-ol
CID 105090384
1-bromo-3-(1,1-dioxothiolan-3-yl)propan-2-ol
CID 155010276
2-(1,1-dioxothiolan-3-yl)-N-propan-2-ylacetamide
CID 171049196

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-2-methylpropanoic acid (CID 84779133) is 3-(1,1-dioxothiolan-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-2-methylpropanoic acid is CC(CC1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)-2-methylpropanoic acid?
The InChIKey is WHYGBJMESADTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-6(8(9)10)4-7-2-3-13(11,12)5-7/h6-7H,2-5H2,1H3,(H,9,10).
What are the key properties of 3-(1,1-dioxothiolan-3-yl)-2-methylpropanoic acid?
3-(1,1-dioxothiolan-3-yl)-2-methylpropanoic acid has a molecular weight of 206.26 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 84779133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).