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

C12H21NO5S — CID 79876296

IUPAC6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-ethylhexanoic acid
SMILESCCC(CCC(=O)O)CCN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C12H21NO5S/c1-4-9(5-6-10(14)15)7-8-13-11(16)12(2,3)19(13,17)18/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyYMSYMAKTJIVKNS-UHFFFAOYSA-N
MW291.37 g/mol
LogP1.22
Rot. Bonds7

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

6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-ethylhexanoic acid (PubChem CID 79876296) 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-ethylhexanoic acid.

Molecular Properties

Compound Name6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-ethylhexanoic acid
PubChem CID79876296
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Name6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-ethylhexanoic acid
SMILESCCC(CCC(=O)O)CCN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C12H21NO5S/c1-4-9(5-6-10(14)15)7-8-13-11(16)12(2,3)19(13,17)18/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyYMSYMAKTJIVKNS-UHFFFAOYSA-N
XLogP1.22
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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-ethylhexanoic acid?
The IUPAC name of 6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-ethylhexanoic acid (CID 79876296) is 6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-ethylhexanoic acid.
What is the SMILES notation for 6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-ethylhexanoic acid?
The canonical SMILES for 6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-ethylhexanoic acid is CCC(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-ethylhexanoic acid?
The InChIKey is YMSYMAKTJIVKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-4-9(5-6-10(14)15)7-8-13-11(16)12(2,3)19(13,17)18/h9H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-ethylhexanoic acid?
6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-ethylhexanoic acid has a molecular weight of 291.37 g/mol, XLogP of 1.22, 7 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-ethylhexanoic acid is sourced from PubChem (CID 79876296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).