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

C8H12BrNOS — CID 64995377

IUPAC3-[2-(bromomethyl)butyl]-1,3-thiazol-2-one
SMILESCCC(CBr)Cn1ccsc1=O
InChIInChI=1S/C8H12BrNOS/c1-2-7(5-9)6-10-3-4-12-8(10)11/h3-4,7H,2,5-6H2,1H3
InChIKeyYTMQMEXQGYWJAP-UHFFFAOYSA-N
MW250.16 g/mol
LogP2.33
Rot. Bonds4

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

3-[2-(bromomethyl)butyl]-1,3-thiazol-2-one (PubChem CID 64995377) has the molecular formula C8H12BrNOS and a molecular weight of 250.16 g/mol. Its IUPAC name is 3-[2-(bromomethyl)butyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[2-(bromomethyl)butyl]-1,3-thiazol-2-one
PubChem CID64995377
Molecular FormulaC8H12BrNOS
Molecular Weight250.16 g/mol
Exact Mass248.98
IUPAC Name3-[2-(bromomethyl)butyl]-1,3-thiazol-2-one
SMILESCCC(CBr)Cn1ccsc1=O
InChIInChI=1S/C8H12BrNOS/c1-2-7(5-9)6-10-3-4-12-8(10)11/h3-4,7H,2,5-6H2,1H3
InChIKeyYTMQMEXQGYWJAP-UHFFFAOYSA-N
XLogP2.33
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.16
LogP ≤ 52.33
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)butyl]-1,3-thiazol-2-one?
The IUPAC name of 3-[2-(bromomethyl)butyl]-1,3-thiazol-2-one (CID 64995377) is 3-[2-(bromomethyl)butyl]-1,3-thiazol-2-one.
What is the SMILES notation for 3-[2-(bromomethyl)butyl]-1,3-thiazol-2-one?
The canonical SMILES for 3-[2-(bromomethyl)butyl]-1,3-thiazol-2-one is CCC(CBr)Cn1ccsc1=O.
What is the InChIKey of 3-[2-(bromomethyl)butyl]-1,3-thiazol-2-one?
The InChIKey is YTMQMEXQGYWJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrNOS/c1-2-7(5-9)6-10-3-4-12-8(10)11/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 3-[2-(bromomethyl)butyl]-1,3-thiazol-2-one?
3-[2-(bromomethyl)butyl]-1,3-thiazol-2-one has a molecular weight of 250.16 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)butyl]-1,3-thiazol-2-one is sourced from PubChem (CID 64995377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).