5-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid

C9H15NO5S — CID 79875271

IUPAC5-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid
SMILESCC1(C)C(=O)N(CCCCC(=O)O)S1(=O)=O
InChIInChI=1S/C9H15NO5S/c1-9(2)8(13)10(16(9,14)15)6-4-3-5-7(11)12/h3-6H2,1-2H3,(H,11,12)
InChIKeyRHWMWYXOBLSNMS-UHFFFAOYSA-N
MW249.29 g/mol
LogP0.19
Rot. Bonds5

About 5-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid

5-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid (PubChem CID 79875271) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is 5-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid.

Molecular Properties

Compound Name5-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid
PubChem CID79875271
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name5-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid
SMILESCC1(C)C(=O)N(CCCCC(=O)O)S1(=O)=O
InChIInChI=1S/C9H15NO5S/c1-9(2)8(13)10(16(9,14)15)6-4-3-5-7(11)12/h3-6H2,1-2H3,(H,11,12)
InChIKeyRHWMWYXOBLSNMS-UHFFFAOYSA-N
XLogP0.19
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic 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 5-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid?
The IUPAC name of 5-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid (CID 79875271) is 5-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid.
What is the SMILES notation for 5-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid?
The canonical SMILES for 5-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid is CC1(C)C(=O)N(CCCCC(=O)O)S1(=O)=O.
What is the InChIKey of 5-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid?
The InChIKey is RHWMWYXOBLSNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-9(2)8(13)10(16(9,14)15)6-4-3-5-7(11)12/h3-6H2,1-2H3,(H,11,12).
What are the key properties of 5-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid?
5-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid has a molecular weight of 249.29 g/mol, XLogP of 0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid is sourced from PubChem (CID 79875271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).