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

C9H15NO5S — CID 79875268

IUPAC2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid
SMILESCCCC(C(=O)O)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H15NO5S/c1-4-5-6(7(11)12)10-8(13)9(2,3)16(10,14)15/h6H,4-5H2,1-3H3,(H,11,12)
InChIKeyGZALQIUGYDOEST-UHFFFAOYSA-N
MW249.29 g/mol
LogP0.19
Rot. Bonds4

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

2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid (PubChem CID 79875268) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid.

Molecular Properties

Compound Name2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid
PubChem CID79875268
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid
SMILESCCCC(C(=O)O)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H15NO5S/c1-4-5-6(7(11)12)10-8(13)9(2,3)16(10,14)15/h6H,4-5H2,1-3H3,(H,11,12)
InChIKeyGZALQIUGYDOEST-UHFFFAOYSA-N
XLogP0.19
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 ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid?
The IUPAC name of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid (CID 79875268) is 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid.
What is the SMILES notation for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid?
The canonical SMILES for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid is CCCC(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)pentanoic acid?
The InChIKey is GZALQIUGYDOEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-4-5-6(7(11)12)10-8(13)9(2,3)16(10,14)15/h6H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid?
2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid has a molecular weight of 249.29 g/mol, XLogP of 0.19, 4 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)pentanoic acid is sourced from PubChem (CID 79875268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).