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

C10H17NO5S — CID 79875099

IUPAC2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C10H17NO5S/c1-5-10(6-2,8(13)14)11-7(12)9(3,4)17(11,15)16/h5-6H2,1-4H3,(H,13,14)
InChIKeyJHVDSMQUAJYLNN-UHFFFAOYSA-N
MW263.31 g/mol
LogP0.58
Rot. Bonds4

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

2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-ethylbutanoic acid (PubChem CID 79875099) has the molecular formula C10H17NO5S and a molecular weight of 263.31 g/mol. Its IUPAC name is 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-ethylbutanoic acid
PubChem CID79875099
Molecular FormulaC10H17NO5S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC Name2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C10H17NO5S/c1-5-10(6-2,8(13)14)11-7(12)9(3,4)17(11,15)16/h5-6H2,1-4H3,(H,13,14)
InChIKeyJHVDSMQUAJYLNN-UHFFFAOYSA-N
XLogP0.58
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 50.58
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)-2-ethylbutanoic acid?
The IUPAC name of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-ethylbutanoic acid (CID 79875099) is 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-ethylbutanoic acid.
What is the SMILES notation for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-ethylbutanoic acid?
The canonical SMILES for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-ethylbutanoic acid is CCC(CC)(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)-2-ethylbutanoic acid?
The InChIKey is JHVDSMQUAJYLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5S/c1-5-10(6-2,8(13)14)11-7(12)9(3,4)17(11,15)16/h5-6H2,1-4H3,(H,13,14).
What are the key properties of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-ethylbutanoic acid?
2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-ethylbutanoic acid has a molecular weight of 263.31 g/mol, XLogP of 0.58, 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)-2-ethylbutanoic acid is sourced from PubChem (CID 79875099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).