3-[2-(bromomethyl)-3-methylbutyl]-1,3-thiazol-2-one

C9H14BrNOS — CID 65011925

IUPAC3-[2-(bromomethyl)-3-methylbutyl]-1,3-thiazol-2-one
SMILESCC(C)C(CBr)Cn1ccsc1=O
InChIInChI=1S/C9H14BrNOS/c1-7(2)8(5-10)6-11-3-4-13-9(11)12/h3-4,7-8H,5-6H2,1-2H3
InChIKeyAWGOXLGIQMCQMO-UHFFFAOYSA-N
MW264.19 g/mol
LogP2.58
Rot. Bonds4

About 3-[2-(bromomethyl)-3-methylbutyl]-1,3-thiazol-2-one

3-[2-(bromomethyl)-3-methylbutyl]-1,3-thiazol-2-one (PubChem CID 65011925) has the molecular formula C9H14BrNOS and a molecular weight of 264.19 g/mol. Its IUPAC name is 3-[2-(bromomethyl)-3-methylbutyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[2-(bromomethyl)-3-methylbutyl]-1,3-thiazol-2-one
PubChem CID65011925
Molecular FormulaC9H14BrNOS
Molecular Weight264.19 g/mol
Exact Mass263.00
IUPAC Name3-[2-(bromomethyl)-3-methylbutyl]-1,3-thiazol-2-one
SMILESCC(C)C(CBr)Cn1ccsc1=O
InChIInChI=1S/C9H14BrNOS/c1-7(2)8(5-10)6-11-3-4-13-9(11)12/h3-4,7-8H,5-6H2,1-2H3
InChIKeyAWGOXLGIQMCQMO-UHFFFAOYSA-N
XLogP2.58
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.19
LogP ≤ 52.58
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 3-[2-(bromomethyl)-3-methylbutyl]-1,3-thiazol-2-one?
The IUPAC name of 3-[2-(bromomethyl)-3-methylbutyl]-1,3-thiazol-2-one (CID 65011925) is 3-[2-(bromomethyl)-3-methylbutyl]-1,3-thiazol-2-one.
What is the SMILES notation for 3-[2-(bromomethyl)-3-methylbutyl]-1,3-thiazol-2-one?
The canonical SMILES for 3-[2-(bromomethyl)-3-methylbutyl]-1,3-thiazol-2-one is CC(C)C(CBr)Cn1ccsc1=O.
What is the InChIKey of 3-[2-(bromomethyl)-3-methylbutyl]-1,3-thiazol-2-one?
The InChIKey is AWGOXLGIQMCQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNOS/c1-7(2)8(5-10)6-11-3-4-13-9(11)12/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 3-[2-(bromomethyl)-3-methylbutyl]-1,3-thiazol-2-one?
3-[2-(bromomethyl)-3-methylbutyl]-1,3-thiazol-2-one has a molecular weight of 264.19 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)-3-methylbutyl]-1,3-thiazol-2-one is sourced from PubChem (CID 65011925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).