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

C7H12BrNO3S — CID 79886683

IUPAC2-(3-bromopropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CCCBr)S1(=O)=O
InChIInChI=1S/C7H12BrNO3S/c1-7(2)6(10)9(5-3-4-8)13(7,11)12/h3-5H2,1-2H3
InChIKeyWQADELXSSJYSRO-UHFFFAOYSA-N
MW270.15 g/mol
LogP0.72
Rot. Bonds3

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

2-(3-bromopropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 79886683) has the molecular formula C7H12BrNO3S and a molecular weight of 270.15 g/mol. Its IUPAC name is 2-(3-bromopropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-(3-bromopropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID79886683
Molecular FormulaC7H12BrNO3S
Molecular Weight270.15 g/mol
Exact Mass268.97
IUPAC Name2-(3-bromopropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CCCBr)S1(=O)=O
InChIInChI=1S/C7H12BrNO3S/c1-7(2)6(10)9(5-3-4-8)13(7,11)12/h3-5H2,1-2H3
InChIKeyWQADELXSSJYSRO-UHFFFAOYSA-N
XLogP0.72
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.15
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-(3-bromopropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 79886683) is 2-(3-bromopropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-(3-bromopropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-(3-bromopropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC1(C)C(=O)N(CCCBr)S1(=O)=O.
What is the InChIKey of 2-(3-bromopropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is WQADELXSSJYSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrNO3S/c1-7(2)6(10)9(5-3-4-8)13(7,11)12/h3-5H2,1-2H3.
What are the key properties of 2-(3-bromopropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-(3-bromopropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 270.15 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79886683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).