2-(3-bromo-2,2-dimethylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C9H16BrNO3S — CID 79887209

IUPAC2-(3-bromo-2,2-dimethylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC(C)(CBr)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H16BrNO3S/c1-8(2,5-10)6-11-7(12)9(3,4)15(11,13)14/h5-6H2,1-4H3
InChIKeySCSJZVDYFQCTPO-UHFFFAOYSA-N
MW298.20 g/mol
LogP1.36
Rot. Bonds3

About 2-(3-bromo-2,2-dimethylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-(3-bromo-2,2-dimethylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 79887209) has the molecular formula C9H16BrNO3S and a molecular weight of 298.20 g/mol. Its IUPAC name is 2-(3-bromo-2,2-dimethylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-(3-bromo-2,2-dimethylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID79887209
Molecular FormulaC9H16BrNO3S
Molecular Weight298.20 g/mol
Exact Mass297.00
IUPAC Name2-(3-bromo-2,2-dimethylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC(C)(CBr)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H16BrNO3S/c1-8(2,5-10)6-11-7(12)9(3,4)15(11,13)14/h5-6H2,1-4H3
InChIKeySCSJZVDYFQCTPO-UHFFFAOYSA-N
XLogP1.36
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-bromo-2,2-dimethylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one 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 2-(3-bromo-2,2-dimethylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-(3-bromo-2,2-dimethylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 79887209) is 2-(3-bromo-2,2-dimethylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-(3-bromo-2,2-dimethylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-(3-bromo-2,2-dimethylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC(C)(CBr)CN1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 2-(3-bromo-2,2-dimethylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is SCSJZVDYFQCTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO3S/c1-8(2,5-10)6-11-7(12)9(3,4)15(11,13)14/h5-6H2,1-4H3.
What are the key properties of 2-(3-bromo-2,2-dimethylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-(3-bromo-2,2-dimethylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 298.20 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2,2-dimethylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79887209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).