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

C10H18BrNO3S — CID 79886941

IUPAC2-[2-(bromomethyl)-3-methylbutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC(C)C(CBr)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C10H18BrNO3S/c1-7(2)8(5-11)6-12-9(13)10(3,4)16(12,14)15/h7-8H,5-6H2,1-4H3
InChIKeyZORBXQPSQJZIKW-UHFFFAOYSA-N
MW312.23 g/mol
LogP1.60
Rot. Bonds4

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

2-[2-(bromomethyl)-3-methylbutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 79886941) has the molecular formula C10H18BrNO3S and a molecular weight of 312.23 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3-methylbutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3-methylbutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID79886941
Molecular FormulaC10H18BrNO3S
Molecular Weight312.23 g/mol
Exact Mass311.02
IUPAC Name2-[2-(bromomethyl)-3-methylbutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC(C)C(CBr)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C10H18BrNO3S/c1-7(2)8(5-11)6-12-9(13)10(3,4)16(12,14)15/h7-8H,5-6H2,1-4H3
InChIKeyZORBXQPSQJZIKW-UHFFFAOYSA-N
XLogP1.60
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 51.60
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)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-(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
2-[2-(Bromomethyl)-2-ethylbutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79887208
2-(3-Bromo-2,2-dimethylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79887209
2-[2-(Bromomethyl)butyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79887294

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-3-methylbutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[2-(bromomethyl)-3-methylbutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 79886941) is 2-[2-(bromomethyl)-3-methylbutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[2-(bromomethyl)-3-methylbutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[2-(bromomethyl)-3-methylbutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC(C)C(CBr)CN1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 2-[2-(bromomethyl)-3-methylbutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is ZORBXQPSQJZIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO3S/c1-7(2)8(5-11)6-12-9(13)10(3,4)16(12,14)15/h7-8H,5-6H2,1-4H3.
What are the key properties of 2-[2-(bromomethyl)-3-methylbutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[2-(bromomethyl)-3-methylbutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 312.23 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-3-methylbutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79886941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).