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

C13H24BrNO3S — CID 79886600

IUPAC2-[2-(bromomethyl)-2-propylpentyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCCCC(CBr)(CCC)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C13H24BrNO3S/c1-5-7-13(9-14,8-6-2)10-15-11(16)12(3,4)19(15,17)18/h5-10H2,1-4H3
InChIKeyAEUUUELAZHDNRL-UHFFFAOYSA-N
MW354.31 g/mol
LogP2.92
Rot. Bonds7

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

2-[2-(bromomethyl)-2-propylpentyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 79886600) has the molecular formula C13H24BrNO3S and a molecular weight of 354.31 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-2-propylpentyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[2-(bromomethyl)-2-propylpentyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID79886600
Molecular FormulaC13H24BrNO3S
Molecular Weight354.31 g/mol
Exact Mass353.07
IUPAC Name2-[2-(bromomethyl)-2-propylpentyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCCCC(CBr)(CCC)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C13H24BrNO3S/c1-5-7-13(9-14,8-6-2)10-15-11(16)12(3,4)19(15,17)18/h5-10H2,1-4H3
InChIKeyAEUUUELAZHDNRL-UHFFFAOYSA-N
XLogP2.92
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 52.92
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-[2-(bromomethyl)-2-propylpentyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[2-(bromomethyl)-2-propylpentyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 79886600) is 2-[2-(bromomethyl)-2-propylpentyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[2-(bromomethyl)-2-propylpentyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[2-(bromomethyl)-2-propylpentyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CCCC(CBr)(CCC)CN1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 2-[2-(bromomethyl)-2-propylpentyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is AEUUUELAZHDNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrNO3S/c1-5-7-13(9-14,8-6-2)10-15-11(16)12(3,4)19(15,17)18/h5-10H2,1-4H3.
What are the key properties of 2-[2-(bromomethyl)-2-propylpentyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[2-(bromomethyl)-2-propylpentyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 354.31 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-2-propylpentyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79886600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).