6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4,4-dimethylhexanoic acid

C12H21NO5S — CID 79875273

IUPAC6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4,4-dimethylhexanoic acid
SMILESCC(C)(CCC(=O)O)CCN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C12H21NO5S/c1-11(2,6-5-9(14)15)7-8-13-10(16)12(3,4)19(13,17)18/h5-8H2,1-4H3,(H,14,15)
InChIKeyAXQKDGPAMDZZLP-UHFFFAOYSA-N
MW291.37 g/mol
LogP1.22
Rot. Bonds6

About 6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4,4-dimethylhexanoic acid

6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4,4-dimethylhexanoic acid (PubChem CID 79875273) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is 6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4,4-dimethylhexanoic acid.

Molecular Properties

Compound Name6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4,4-dimethylhexanoic acid
PubChem CID79875273
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Name6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4,4-dimethylhexanoic acid
SMILESCC(C)(CCC(=O)O)CCN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C12H21NO5S/c1-11(2,6-5-9(14)15)7-8-13-10(16)12(3,4)19(13,17)18/h5-8H2,1-4H3,(H,14,15)
InChIKeyAXQKDGPAMDZZLP-UHFFFAOYSA-N
XLogP1.22
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4,4-dimethylhexanoic acid?
The IUPAC name of 6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4,4-dimethylhexanoic acid (CID 79875273) is 6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4,4-dimethylhexanoic acid.
What is the SMILES notation for 6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4,4-dimethylhexanoic acid?
The canonical SMILES for 6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4,4-dimethylhexanoic acid is CC(C)(CCC(=O)O)CCN1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4,4-dimethylhexanoic acid?
The InChIKey is AXQKDGPAMDZZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-11(2,6-5-9(14)15)7-8-13-10(16)12(3,4)19(13,17)18/h5-8H2,1-4H3,(H,14,15).
What are the key properties of 6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4,4-dimethylhexanoic acid?
6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4,4-dimethylhexanoic acid has a molecular weight of 291.37 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4,4-dimethylhexanoic acid is sourced from PubChem (CID 79875273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).