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

C8H13NO5S — CID 79874919

IUPAC3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid
SMILESCC(CC(=O)O)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C8H13NO5S/c1-5(4-6(10)11)9-7(12)8(2,3)15(9,13)14/h5H,4H2,1-3H3,(H,10,11)
InChIKeyXNSXRQVODZZRJI-UHFFFAOYSA-N
MW235.26 g/mol
LogP-0.20
Rot. Bonds3

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

3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid (PubChem CID 79874919) has the molecular formula C8H13NO5S and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid.

Molecular Properties

Compound Name3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid
PubChem CID79874919
Molecular FormulaC8H13NO5S
Molecular Weight235.26 g/mol
Exact Mass235.05
IUPAC Name3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid
SMILESCC(CC(=O)O)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C8H13NO5S/c1-5(4-6(10)11)9-7(12)8(2,3)15(9,13)14/h5H,4H2,1-3H3,(H,10,11)
InChIKeyXNSXRQVODZZRJI-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

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid?
The IUPAC name of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid (CID 79874919) is 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid.
What is the SMILES notation for 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid?
The canonical SMILES for 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid is CC(CC(=O)O)N1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid?
The InChIKey is XNSXRQVODZZRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5S/c1-5(4-6(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 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid?
3-(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 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid is sourced from PubChem (CID 79874919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).