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

C10H17NO5S — CID 79876136

IUPAC6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)hexanoic acid
SMILESCC1(C)C(=O)N(CCCCCC(=O)O)S1(=O)=O
InChIInChI=1S/C10H17NO5S/c1-10(2)9(14)11(17(10,15)16)7-5-3-4-6-8(12)13/h3-7H2,1-2H3,(H,12,13)
InChIKeyKYCAOMUXJQOJES-UHFFFAOYSA-N
MW263.31 g/mol
LogP0.58
Rot. Bonds6

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

6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)hexanoic acid (PubChem CID 79876136) has the molecular formula C10H17NO5S and a molecular weight of 263.31 g/mol. Its IUPAC name is 6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)hexanoic acid.

Molecular Properties

Compound Name6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)hexanoic acid
PubChem CID79876136
Molecular FormulaC10H17NO5S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC Name6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)hexanoic acid
SMILESCC1(C)C(=O)N(CCCCCC(=O)O)S1(=O)=O
InChIInChI=1S/C10H17NO5S/c1-10(2)9(14)11(17(10,15)16)7-5-3-4-6-8(12)13/h3-7H2,1-2H3,(H,12,13)
InChIKeyKYCAOMUXJQOJES-UHFFFAOYSA-N
XLogP0.58
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)hexanoic 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)hexanoic acid?
The IUPAC name of 6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)hexanoic acid (CID 79876136) is 6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)hexanoic acid.
What is the SMILES notation for 6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)hexanoic acid?
The canonical SMILES for 6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)hexanoic acid is CC1(C)C(=O)N(CCCCCC(=O)O)S1(=O)=O.
What is the InChIKey of 6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)hexanoic acid?
The InChIKey is KYCAOMUXJQOJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5S/c1-10(2)9(14)11(17(10,15)16)7-5-3-4-6-8(12)13/h3-7H2,1-2H3,(H,12,13).
What are the key properties of 6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)hexanoic acid?
6-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)hexanoic acid has a molecular weight of 263.31 g/mol, XLogP of 0.58, 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)hexanoic acid is sourced from PubChem (CID 79876136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).