4-(chloromethyl)-2-(octan-2-yloxymethyl)-1,3-thiazole

C13H22ClNOS — CID 43138236

IUPAC4-(chloromethyl)-2-(octan-2-yloxymethyl)-1,3-thiazole
SMILESCCCCCCC(C)OCc1nc(CCl)cs1
InChIInChI=1S/C13H22ClNOS/c1-3-4-5-6-7-11(2)16-9-13-15-12(8-14)10-17-13/h10-11H,3-9H2,1-2H3
InChIKeyAUELJQILOLCXCD-UHFFFAOYSA-N
MW275.84 g/mol
LogP4.76
Rot. Bonds9

About 4-(chloromethyl)-2-(octan-2-yloxymethyl)-1,3-thiazole

4-(chloromethyl)-2-(octan-2-yloxymethyl)-1,3-thiazole (PubChem CID 43138236) has the molecular formula C13H22ClNOS and a molecular weight of 275.84 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(octan-2-yloxymethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-(octan-2-yloxymethyl)-1,3-thiazole
PubChem CID43138236
Molecular FormulaC13H22ClNOS
Molecular Weight275.84 g/mol
Exact Mass275.11
IUPAC Name4-(chloromethyl)-2-(octan-2-yloxymethyl)-1,3-thiazole
SMILESCCCCCCC(C)OCc1nc(CCl)cs1
InChIInChI=1S/C13H22ClNOS/c1-3-4-5-6-7-11(2)16-9-13-15-12(8-14)10-17-13/h10-11H,3-9H2,1-2H3
InChIKeyAUELJQILOLCXCD-UHFFFAOYSA-N
XLogP4.76
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.84
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-(chloromethyl)-2-(octan-2-yloxymethyl)-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-hexan-2-ylacetamide
CID 62199892
5-(octan-2-yloxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine
CID 80608767
4-chloro-2-(octan-2-yloxymethyl)pyridine
CID 79256215
4-(chloromethyl)-2-(2-methylbutan-2-yloxymethyl)-1,3-thiazole
CID 43138252
4-(2-methylpropyl)-2-undecyl-1,3-thiazole
CID 122184889
1-(heptan-2-yloxymethyl)-4-methoxybenzene
CID 142701861
2-bromo-5-(octan-2-yloxymethyl)thiophene
CID 63456546
5-(octan-2-yloxymethyl)pyrazin-2-amine
CID 103058562
4-ethyl-2-hexyl-1,3-thiazole
CID 55271529
octan-2-yl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
CID 66379953
4-(pentan-2-yloxymethyl)-1,3-thiazol-2-amine
CID 102981948
4-(chloromethyl)-2-[3-(2-methylpropoxy)propyl]-1,3-thiazole
CID 43138174

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-(octan-2-yloxymethyl)-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-(octan-2-yloxymethyl)-1,3-thiazole (CID 43138236) is 4-(chloromethyl)-2-(octan-2-yloxymethyl)-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-(octan-2-yloxymethyl)-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-(octan-2-yloxymethyl)-1,3-thiazole is CCCCCCC(C)OCc1nc(CCl)cs1.
What is the InChIKey of 4-(chloromethyl)-2-(octan-2-yloxymethyl)-1,3-thiazole?
The InChIKey is AUELJQILOLCXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNOS/c1-3-4-5-6-7-11(2)16-9-13-15-12(8-14)10-17-13/h10-11H,3-9H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-(octan-2-yloxymethyl)-1,3-thiazole?
4-(chloromethyl)-2-(octan-2-yloxymethyl)-1,3-thiazole has a molecular weight of 275.84 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(octan-2-yloxymethyl)-1,3-thiazole is sourced from PubChem (CID 43138236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).