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

C13H22BrNO3S — CID 79886420

IUPAC2-[[1-(bromomethyl)cycloheptyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CC2(CBr)CCCCCC2)S1(=O)=O
InChIInChI=1S/C13H22BrNO3S/c1-12(2)11(16)15(19(12,17)18)10-13(9-14)7-5-3-4-6-8-13/h3-10H2,1-2H3
InChIKeyYOLDGLRRLVGWJB-UHFFFAOYSA-N
MW352.29 g/mol
LogP2.67
Rot. Bonds3

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

2-[[1-(bromomethyl)cycloheptyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 79886420) has the molecular formula C13H22BrNO3S and a molecular weight of 352.29 g/mol. Its IUPAC name is 2-[[1-(bromomethyl)cycloheptyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[[1-(bromomethyl)cycloheptyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID79886420
Molecular FormulaC13H22BrNO3S
Molecular Weight352.29 g/mol
Exact Mass351.05
IUPAC Name2-[[1-(bromomethyl)cycloheptyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CC2(CBr)CCCCCC2)S1(=O)=O
InChIInChI=1S/C13H22BrNO3S/c1-12(2)11(16)15(19(12,17)18)10-13(9-14)7-5-3-4-6-8-13/h3-10H2,1-2H3
InChIKeyYOLDGLRRLVGWJB-UHFFFAOYSA-N
XLogP2.67
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 52.67
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-[2-(Bromomethyl)-2-propylpentyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79886600
2-[[1-(Bromomethyl)cyclohexyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79886940
2-[2-(Bromomethyl)-2-ethylbutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79887208
4,4-Dimethyl-1,1-dioxo-2-[[1-(sulfanylmethyl)cycloheptyl]methyl]thiazetidin-3-one
CID 80031758
2-(9-Bromononyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 113705525

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(bromomethyl)cycloheptyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[[1-(bromomethyl)cycloheptyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 79886420) is 2-[[1-(bromomethyl)cycloheptyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[[1-(bromomethyl)cycloheptyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[[1-(bromomethyl)cycloheptyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC1(C)C(=O)N(CC2(CBr)CCCCCC2)S1(=O)=O.
What is the InChIKey of 2-[[1-(bromomethyl)cycloheptyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is YOLDGLRRLVGWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNO3S/c1-12(2)11(16)15(19(12,17)18)10-13(9-14)7-5-3-4-6-8-13/h3-10H2,1-2H3.
What are the key properties of 2-[[1-(bromomethyl)cycloheptyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[[1-(bromomethyl)cycloheptyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 352.29 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(bromomethyl)cycloheptyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79886420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).