4-(chloromethyl)-2-(cyclobutyloxymethyl)-1,3-thiazole

C9H12ClNOS — CID 62142576

IUPAC4-(chloromethyl)-2-(cyclobutyloxymethyl)-1,3-thiazole
SMILESClCc1csc(COC2CCC2)n1
InChIInChI=1S/C9H12ClNOS/c10-4-7-6-13-9(11-7)5-12-8-2-1-3-8/h6,8H,1-5H2
InChIKeyAUHLUBPAFLIFGY-UHFFFAOYSA-N
MW217.72 g/mol
LogP2.95
Rot. Bonds4

About 4-(chloromethyl)-2-(cyclobutyloxymethyl)-1,3-thiazole

4-(chloromethyl)-2-(cyclobutyloxymethyl)-1,3-thiazole (PubChem CID 62142576) has the molecular formula C9H12ClNOS and a molecular weight of 217.72 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(cyclobutyloxymethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-(cyclobutyloxymethyl)-1,3-thiazole
PubChem CID62142576
Molecular FormulaC9H12ClNOS
Molecular Weight217.72 g/mol
Exact Mass217.03
IUPAC Name4-(chloromethyl)-2-(cyclobutyloxymethyl)-1,3-thiazole
SMILESClCc1csc(COC2CCC2)n1
InChIInChI=1S/C9H12ClNOS/c10-4-7-6-13-9(11-7)5-12-8-2-1-3-8/h6,8H,1-5H2
InChIKeyAUHLUBPAFLIFGY-UHFFFAOYSA-N
XLogP2.95
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.72
LogP ≤ 52.95
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 4-(chloromethyl)-2-(cyclobutyloxymethyl)-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-(cyclobutyloxymethyl)-1,3-thiazole (CID 62142576) is 4-(chloromethyl)-2-(cyclobutyloxymethyl)-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-(cyclobutyloxymethyl)-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-(cyclobutyloxymethyl)-1,3-thiazole is ClCc1csc(COC2CCC2)n1.
What is the InChIKey of 4-(chloromethyl)-2-(cyclobutyloxymethyl)-1,3-thiazole?
The InChIKey is AUHLUBPAFLIFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNOS/c10-4-7-6-13-9(11-7)5-12-8-2-1-3-8/h6,8H,1-5H2.
What are the key properties of 4-(chloromethyl)-2-(cyclobutyloxymethyl)-1,3-thiazole?
4-(chloromethyl)-2-(cyclobutyloxymethyl)-1,3-thiazole has a molecular weight of 217.72 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(cyclobutyloxymethyl)-1,3-thiazole is sourced from PubChem (CID 62142576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).