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

C8H13NO5S — CID 79875092

IUPAC2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid
SMILESCCC(C(=O)O)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C8H13NO5S/c1-4-5(6(10)11)9-7(12)8(2,3)15(9,13)14/h5H,4H2,1-3H3,(H,10,11)
InChIKeyBCIIWJZGJZPSOB-UHFFFAOYSA-N
MW235.26 g/mol
LogP-0.20
Rot. Bonds3

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

2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid (PubChem CID 79875092) has the molecular formula C8H13NO5S and a molecular weight of 235.26 g/mol. Its IUPAC name is 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid.

Molecular Properties

Compound Name2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid
PubChem CID79875092
Molecular FormulaC8H13NO5S
Molecular Weight235.26 g/mol
Exact Mass235.05
IUPAC Name2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid
SMILESCCC(C(=O)O)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C8H13NO5S/c1-4-5(6(10)11)9-7(12)8(2,3)15(9,13)14/h5H,4H2,1-3H3,(H,10,11)
InChIKeyBCIIWJZGJZPSOB-UHFFFAOYSA-N
XLogP-0.20
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid?
The IUPAC name of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid (CID 79875092) is 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid.
What is the SMILES notation for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid?
The canonical SMILES for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid is CCC(C(=O)O)N1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid?
The InChIKey is BCIIWJZGJZPSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5S/c1-4-5(6(10)11)9-7(12)8(2,3)15(9,13)14/h5H,4H2,1-3H3,(H,10,11).
What are the key properties of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid?
2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid has a molecular weight of 235.26 g/mol, XLogP of -0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid is sourced from PubChem (CID 79875092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).