3-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanoic acid

C8H15NO4S — CID 64700411

IUPAC3-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)N1CCCS1(=O)=O
InChIInChI=1S/C8H15NO4S/c1-8(2,6-7(10)11)9-4-3-5-14(9,12)13/h3-6H2,1-2H3,(H,10,11)
InChIKeyXCNOHOIFYVLHCH-UHFFFAOYSA-N
MW221.28 g/mol
LogP0.28
Rot. Bonds3

About 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanoic acid

3-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanoic acid (PubChem CID 64700411) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanoic acid
PubChem CID64700411
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name3-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)N1CCCS1(=O)=O
InChIInChI=1S/C8H15NO4S/c1-8(2,6-7(10)11)9-4-3-5-14(9,12)13/h3-6H2,1-2H3,(H,10,11)
InChIKeyXCNOHOIFYVLHCH-UHFFFAOYSA-N
XLogP0.28
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylpentanoic acid
CID 62049092
3-(azocan-1-yl)-3-methylbutanoic acid
CID 164650523
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N,2-dimethylpropan-1-amine
CID 117029844
2-(3-methylpentan-3-yl)-1,2-thiazolidine 1,1-dioxide
CID 58910215
2-tert-butylthiazinane 1,1-dioxide;2-tert-butyl-1,2-thiazolidine 1,1-dioxide
CID 158323141
3-(1,1-dioxothiazinan-2-yl)-3-methylbutan-1-amine
CID 83822487
3-(3,3-dimethylpiperidin-1-yl)-3-methylbutanoic acid
CID 164650526
3-methyl-3-(3-methylazetidin-1-yl)butanoic acid
CID 79694178
2-(2-methylbut-3-yn-2-yl)thiazinane 1,1-dioxide
CID 116816826
3-(1,1-dioxothiazinan-2-yl)-3-methylpentan-1-ol
CID 106172438
3-(1,1-dioxo-1,2-thiazolidin-2-yl)butanoic acid
CID 43361089
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-ethylbutanenitrile
CID 61122349

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanoic acid (CID 64700411) is 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanoic acid is CC(C)(CC(=O)O)N1CCCS1(=O)=O.
What is the InChIKey of 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanoic acid?
The InChIKey is XCNOHOIFYVLHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-8(2,6-7(10)11)9-4-3-5-14(9,12)13/h3-6H2,1-2H3,(H,10,11).
What are the key properties of 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanoic acid?
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanoic acid has a molecular weight of 221.28 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanoic acid is sourced from PubChem (CID 64700411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).