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

C10H18BrNO3S — CID 79886771

IUPAC2-[2-(bromomethyl)pentyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCCCC(CBr)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C10H18BrNO3S/c1-4-5-8(6-11)7-12-9(13)10(2,3)16(12,14)15/h8H,4-7H2,1-3H3
InChIKeyDZSDDDDHPQHXOC-UHFFFAOYSA-N
MW312.23 g/mol
LogP1.75
Rot. Bonds5

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

2-[2-(bromomethyl)pentyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 79886771) has the molecular formula C10H18BrNO3S and a molecular weight of 312.23 g/mol. Its IUPAC name is 2-[2-(bromomethyl)pentyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[2-(bromomethyl)pentyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID79886771
Molecular FormulaC10H18BrNO3S
Molecular Weight312.23 g/mol
Exact Mass311.02
IUPAC Name2-[2-(bromomethyl)pentyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCCCC(CBr)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C10H18BrNO3S/c1-4-5-8(6-11)7-12-9(13)10(2,3)16(12,14)15/h8H,4-7H2,1-3H3
InChIKeyDZSDDDDHPQHXOC-UHFFFAOYSA-N
XLogP1.75
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 51.75
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)pentyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[2-(bromomethyl)pentyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 79886771) is 2-[2-(bromomethyl)pentyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[2-(bromomethyl)pentyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[2-(bromomethyl)pentyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CCCC(CBr)CN1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 2-[2-(bromomethyl)pentyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is DZSDDDDHPQHXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO3S/c1-4-5-8(6-11)7-12-9(13)10(2,3)16(12,14)15/h8H,4-7H2,1-3H3.
What are the key properties of 2-[2-(bromomethyl)pentyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[2-(bromomethyl)pentyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 312.23 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)pentyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79886771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).