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4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)butanoic acid

C9H15NO5S — CID 117030034

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)butanoic acid
SMILESCC1(C)CS(=O)(=O)N(CCCC(=O)O)C1=O
InChIInChI=1S/C9H15NO5S/c1-9(2)6-16(14,15)10(8(9)13)5-3-4-7(11)12/h3-6H2,1-2H3,(H,11,12)
InChIKeyJLBQGAWHMNXWOI-UHFFFAOYSA-N
MW249.29 g/mol
LogP0.05
Rot. Bonds4

About 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)butanoic acid

4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)butanoic acid (PubChem CID 117030034) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)butanoic acid
PubChem CID117030034
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)butanoic acid
SMILESCC1(C)CS(=O)(=O)N(CCCC(=O)O)C1=O
InChIInChI=1S/C9H15NO5S/c1-9(2)6-16(14,15)10(8(9)13)5-3-4-7(11)12/h3-6H2,1-2H3,(H,11,12)
InChIKeyJLBQGAWHMNXWOI-UHFFFAOYSA-N
XLogP0.05
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)butanoic acid?
The IUPAC name of 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)butanoic acid (CID 117030034) is 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)butanoic acid.
What is the SMILES notation for 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)butanoic acid?
The canonical SMILES for 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)butanoic acid is CC1(C)CS(=O)(=O)N(CCCC(=O)O)C1=O.
What is the InChIKey of 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)butanoic acid?
The InChIKey is JLBQGAWHMNXWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-9(2)6-16(14,15)10(8(9)13)5-3-4-7(11)12/h3-6H2,1-2H3,(H,11,12).
What are the key properties of 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)butanoic acid?
4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)butanoic acid has a molecular weight of 249.29 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)butanoic acid is sourced from PubChem (CID 117030034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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