2-(4-bromobutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C8H14BrNO3S — CID 79886246

IUPAC2-(4-bromobutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CCCCBr)S1(=O)=O
InChIInChI=1S/C8H14BrNO3S/c1-8(2)7(11)10(14(8,12)13)6-4-3-5-9/h3-6H2,1-2H3
InChIKeyHBEACNFERGDCID-UHFFFAOYSA-N
MW284.18 g/mol
LogP1.11
Rot. Bonds4

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

2-(4-bromobutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 79886246) has the molecular formula C8H14BrNO3S and a molecular weight of 284.18 g/mol. Its IUPAC name is 2-(4-bromobutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-(4-bromobutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID79886246
Molecular FormulaC8H14BrNO3S
Molecular Weight284.18 g/mol
Exact Mass282.99
IUPAC Name2-(4-bromobutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CCCCBr)S1(=O)=O
InChIInChI=1S/C8H14BrNO3S/c1-8(2)7(11)10(14(8,12)13)6-4-3-5-9/h3-6H2,1-2H3
InChIKeyHBEACNFERGDCID-UHFFFAOYSA-N
XLogP1.11
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.18
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Butyl-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 12225155
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)-3-methylbutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79886941
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-(4-bromobutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-(4-bromobutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 79886246) is 2-(4-bromobutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-(4-bromobutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-(4-bromobutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC1(C)C(=O)N(CCCCBr)S1(=O)=O.
What is the InChIKey of 2-(4-bromobutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is HBEACNFERGDCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrNO3S/c1-8(2)7(11)10(14(8,12)13)6-4-3-5-9/h3-6H2,1-2H3.
What are the key properties of 2-(4-bromobutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-(4-bromobutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 284.18 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79886246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).