2-Tert-butyl-1,1-dioxo-1,3-thiazolidin-4-one

C7H13NO3S — CID 20804951

IUPAC2-tert-butyl-1,1-dioxo-1,3-thiazolidin-4-one
SMILESCC(C)(C)C1NC(=O)CS1(=O)=O
InChIInChI=1S/C7H13NO3S/c1-7(2,3)6-8-5(9)4-12(6,10)11/h6H,4H2,1-3H3,(H,8,9)
InChIKeyWDLJENNBLIFGQK-UHFFFAOYSA-N
MW191.25 g/mol
LogP0.60
Rot. Bonds1

About 2-Tert-butyl-1,1-dioxo-1,3-thiazolidin-4-one

2-Tert-butyl-1,1-dioxo-1,3-thiazolidin-4-one (PubChem CID 20804951) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is 2-tert-butyl-1,1-dioxo-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-Tert-butyl-1,1-dioxo-1,3-thiazolidin-4-one
PubChem CID20804951
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name2-tert-butyl-1,1-dioxo-1,3-thiazolidin-4-one
SMILESCC(C)(C)C1NC(=O)CS1(=O)=O
InChIInChI=1S/C7H13NO3S/c1-7(2,3)6-8-5(9)4-12(6,10)11/h6H,4H2,1-3H3,(H,8,9)
InChIKeyWDLJENNBLIFGQK-UHFFFAOYSA-N
XLogP0.60
TPSA71.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity294

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,1-dioxothiolan-3-yl)acetamide
CID 237864
N-(1,1-Dioxidotetrahydrothiophen-3-yl)pivalamide
CID 45595595
N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7114857
N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858
2-Methyl-1,1-dioxo-1,3-thiazolidin-4-one
CID 19595409
2-Tert-butyl-1,3-thiazolidin-4-one
CID 19813451
2-Tert-butyl-1-oxo-1,3-thiazolidin-4-one
CID 20804964
2-Butyl-1-oxo-1,3-thiazolidin-4-one
CID 21706620
N-((1,1-dioxidotetrahydrothiophen-3-yl)methyl)pivalamide
CID 47157030
N-((1,1-dioxidotetrahydrothiophen-3-yl)methyl)acetamide
CID 49725406
N-(3-methylsulfonylpropyl)acetamide
CID 57620310
5-Propan-2-ylsulfonylpyrrolidin-2-one
CID 58342281

Frequently Asked Questions

What is the IUPAC name of 2-Tert-butyl-1,1-dioxo-1,3-thiazolidin-4-one?
The IUPAC name of 2-Tert-butyl-1,1-dioxo-1,3-thiazolidin-4-one (CID 20804951) is 2-tert-butyl-1,1-dioxo-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-Tert-butyl-1,1-dioxo-1,3-thiazolidin-4-one?
The canonical SMILES for 2-Tert-butyl-1,1-dioxo-1,3-thiazolidin-4-one is CC(C)(C)C1NC(=O)CS1(=O)=O.
What is the InChIKey of 2-Tert-butyl-1,1-dioxo-1,3-thiazolidin-4-one?
The InChIKey is WDLJENNBLIFGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-7(2,3)6-8-5(9)4-12(6,10)11/h6H,4H2,1-3H3,(H,8,9).
What are the key properties of 2-Tert-butyl-1,1-dioxo-1,3-thiazolidin-4-one?
2-Tert-butyl-1,1-dioxo-1,3-thiazolidin-4-one has a molecular weight of 191.25 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Tert-butyl-1,1-dioxo-1,3-thiazolidin-4-one is sourced from PubChem (CID 20804951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).