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

C9H15NO6S — CID 79873804

IUPAC2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methoxybutanoic acid
SMILESCOCCC(C(=O)O)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H15NO6S/c1-9(2)8(13)10(17(9,14)15)6(7(11)12)4-5-16-3/h6H,4-5H2,1-3H3,(H,11,12)
InChIKeyJXTSDPGBDASSQB-UHFFFAOYSA-N
MW265.29 g/mol
LogP-0.57
Rot. Bonds5

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

2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methoxybutanoic acid (PubChem CID 79873804) has the molecular formula C9H15NO6S and a molecular weight of 265.29 g/mol. Its IUPAC name is 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methoxybutanoic acid
PubChem CID79873804
Molecular FormulaC9H15NO6S
Molecular Weight265.29 g/mol
Exact Mass265.06
IUPAC Name2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methoxybutanoic acid
SMILESCOCCC(C(=O)O)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H15NO6S/c1-9(2)8(13)10(17(9,14)15)6(7(11)12)4-5-16-3/h6H,4-5H2,1-3H3,(H,11,12)
InChIKeyJXTSDPGBDASSQB-UHFFFAOYSA-N
XLogP-0.57
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methoxybutanoic acid?
The IUPAC name of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methoxybutanoic acid (CID 79873804) is 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methoxybutanoic acid.
What is the SMILES notation for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methoxybutanoic acid?
The canonical SMILES for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methoxybutanoic acid is COCCC(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)-4-methoxybutanoic acid?
The InChIKey is JXTSDPGBDASSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO6S/c1-9(2)8(13)10(17(9,14)15)6(7(11)12)4-5-16-3/h6H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methoxybutanoic acid?
2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methoxybutanoic acid has a molecular weight of 265.29 g/mol, XLogP of -0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methoxybutanoic acid is sourced from PubChem (CID 79873804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).