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

C11H19NO5S — CID 79876141

IUPAC6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylhexanoic acid
SMILESCC(CCC(=O)O)CCN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C11H19NO5S/c1-8(4-5-9(13)14)6-7-12-10(15)11(2,3)18(12,16)17/h8H,4-7H2,1-3H3,(H,13,14)
InChIKeyQWHWVCOAMGSKEY-UHFFFAOYSA-N
MW277.34 g/mol
LogP0.83
Rot. Bonds6

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

6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylhexanoic acid (PubChem CID 79876141) has the molecular formula C11H19NO5S and a molecular weight of 277.34 g/mol. Its IUPAC name is 6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylhexanoic acid.

Molecular Properties

Compound Name6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylhexanoic acid
PubChem CID79876141
Molecular FormulaC11H19NO5S
Molecular Weight277.34 g/mol
Exact Mass277.10
IUPAC Name6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylhexanoic acid
SMILESCC(CCC(=O)O)CCN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C11H19NO5S/c1-8(4-5-9(13)14)6-7-12-10(15)11(2,3)18(12,16)17/h8H,4-7H2,1-3H3,(H,13,14)
InChIKeyQWHWVCOAMGSKEY-UHFFFAOYSA-N
XLogP0.83
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylhexanoic acid?
The IUPAC name of 6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylhexanoic acid (CID 79876141) is 6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylhexanoic acid.
What is the SMILES notation for 6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylhexanoic acid?
The canonical SMILES for 6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylhexanoic acid is CC(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-methylhexanoic acid?
The InChIKey is QWHWVCOAMGSKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5S/c1-8(4-5-9(13)14)6-7-12-10(15)11(2,3)18(12,16)17/h8H,4-7H2,1-3H3,(H,13,14).
What are the key properties of 6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylhexanoic acid?
6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylhexanoic acid has a molecular weight of 277.34 g/mol, XLogP of 0.83, 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-methylhexanoic acid is sourced from PubChem (CID 79876141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).