2-[2-(bromomethyl)-2-ethylbutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C11H20BrNO3S — CID 79887208

IUPAC2-[2-(bromomethyl)-2-ethylbutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCCC(CC)(CBr)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C11H20BrNO3S/c1-5-11(6-2,7-12)8-13-9(14)10(3,4)17(13,15)16/h5-8H2,1-4H3
InChIKeyATBZVIQVIBYNRX-UHFFFAOYSA-N
MW326.26 g/mol
LogP2.14
Rot. Bonds5

About 2-[2-(bromomethyl)-2-ethylbutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-[2-(bromomethyl)-2-ethylbutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 79887208) has the molecular formula C11H20BrNO3S and a molecular weight of 326.26 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-2-ethylbutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[2-(bromomethyl)-2-ethylbutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID79887208
Molecular FormulaC11H20BrNO3S
Molecular Weight326.26 g/mol
Exact Mass325.03
IUPAC Name2-[2-(bromomethyl)-2-ethylbutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCCC(CC)(CBr)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C11H20BrNO3S/c1-5-11(6-2,7-12)8-13-9(14)10(3,4)17(13,15)16/h5-8H2,1-4H3
InChIKeyATBZVIQVIBYNRX-UHFFFAOYSA-N
XLogP2.14
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(Bromomethyl)cyclopentyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79886156
2-[[1-(Bromomethyl)cyclobutyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79886157
2-(4-Bromobutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79886246
2-[2-(Bromomethyl)-3,3-dimethylbutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79886337
2-[[1-(Bromomethyl)cyclopropyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79886338
2-[[1-(Bromomethyl)cycloheptyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79886420
2-[2-(Bromomethyl)-2-propylpentyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79886600
2-(3-Bromo-2-methylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79886601
2-(3-Bromopropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79886683
2-(5-Bromopentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79886770
2-[2-(Bromomethyl)pentyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79886771
2-(5-Bromo-3-methylpentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79886852

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-2-ethylbutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[2-(bromomethyl)-2-ethylbutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 79887208) is 2-[2-(bromomethyl)-2-ethylbutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[2-(bromomethyl)-2-ethylbutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[2-(bromomethyl)-2-ethylbutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CCC(CC)(CBr)CN1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 2-[2-(bromomethyl)-2-ethylbutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is ATBZVIQVIBYNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO3S/c1-5-11(6-2,7-12)8-13-9(14)10(3,4)17(13,15)16/h5-8H2,1-4H3.
What are the key properties of 2-[2-(bromomethyl)-2-ethylbutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[2-(bromomethyl)-2-ethylbutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 326.26 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-2-ethylbutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79887208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).