2-(5-bromopentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C9H16BrNO3S — CID 79886770

IUPAC2-(5-bromopentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CCCCCBr)S1(=O)=O
InChIInChI=1S/C9H16BrNO3S/c1-9(2)8(12)11(15(9,13)14)7-5-3-4-6-10/h3-7H2,1-2H3
InChIKeyOWWQWVDIXDTIEB-UHFFFAOYSA-N
MW298.20 g/mol
LogP1.50
Rot. Bonds5

About 2-(5-bromopentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-(5-bromopentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 79886770) has the molecular formula C9H16BrNO3S and a molecular weight of 298.20 g/mol. Its IUPAC name is 2-(5-bromopentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-(5-bromopentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID79886770
Molecular FormulaC9H16BrNO3S
Molecular Weight298.20 g/mol
Exact Mass297.00
IUPAC Name2-(5-bromopentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CCCCCBr)S1(=O)=O
InChIInChI=1S/C9H16BrNO3S/c1-9(2)8(12)11(15(9,13)14)7-5-3-4-6-10/h3-7H2,1-2H3
InChIKeyOWWQWVDIXDTIEB-UHFFFAOYSA-N
XLogP1.50
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 51.50
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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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromopentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-(5-bromopentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 79886770) is 2-(5-bromopentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-(5-bromopentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-(5-bromopentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC1(C)C(=O)N(CCCCCBr)S1(=O)=O.
What is the InChIKey of 2-(5-bromopentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is OWWQWVDIXDTIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO3S/c1-9(2)8(12)11(15(9,13)14)7-5-3-4-6-10/h3-7H2,1-2H3.
What are the key properties of 2-(5-bromopentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-(5-bromopentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 298.20 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromopentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79886770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).