3-(3-bromopropyl)-1,3-thiazol-2-one

C6H8BrNOS — CID 63312791

IUPAC3-(3-bromopropyl)-1,3-thiazol-2-one
SMILESO=c1sccn1CCCBr
InChIInChI=1S/C6H8BrNOS/c7-2-1-3-8-4-5-10-6(8)9/h4-5H,1-3H2
InChIKeyRZRDCFNLBLMBPB-UHFFFAOYSA-N
MW222.11 g/mol
LogP1.69
Rot. Bonds3

About 3-(3-bromopropyl)-1,3-thiazol-2-one

3-(3-bromopropyl)-1,3-thiazol-2-one (PubChem CID 63312791) has the molecular formula C6H8BrNOS and a molecular weight of 222.11 g/mol. Its IUPAC name is 3-(3-bromopropyl)-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-(3-bromopropyl)-1,3-thiazol-2-one
PubChem CID63312791
Molecular FormulaC6H8BrNOS
Molecular Weight222.11 g/mol
Exact Mass220.95
IUPAC Name3-(3-bromopropyl)-1,3-thiazol-2-one
SMILESO=c1sccn1CCCBr
InChIInChI=1S/C6H8BrNOS/c7-2-1-3-8-4-5-10-6(8)9/h4-5H,1-3H2
InChIKeyRZRDCFNLBLMBPB-UHFFFAOYSA-N
XLogP1.69
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.11
LogP ≤ 51.69
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-(3-bromopropyl)-1,3-thiazol-2-one?
The IUPAC name of 3-(3-bromopropyl)-1,3-thiazol-2-one (CID 63312791) is 3-(3-bromopropyl)-1,3-thiazol-2-one.
What is the SMILES notation for 3-(3-bromopropyl)-1,3-thiazol-2-one?
The canonical SMILES for 3-(3-bromopropyl)-1,3-thiazol-2-one is O=c1sccn1CCCBr.
What is the InChIKey of 3-(3-bromopropyl)-1,3-thiazol-2-one?
The InChIKey is RZRDCFNLBLMBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrNOS/c7-2-1-3-8-4-5-10-6(8)9/h4-5H,1-3H2.
What are the key properties of 3-(3-bromopropyl)-1,3-thiazol-2-one?
3-(3-bromopropyl)-1,3-thiazol-2-one has a molecular weight of 222.11 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromopropyl)-1,3-thiazol-2-one is sourced from PubChem (CID 63312791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).