3,5-diethyl-4-[6-(4-methylsulfanylphenoxy)hexyl]-1,2-oxazole

C20H29NO2S — CID 5271167

IUPAC3,5-diethyl-4-[6-(4-methylsulfanylphenoxy)hexyl]-1,2-oxazole
SMILESCCc1noc(CC)c1CCCCCCOc1ccc(SC)cc1
InChIInChI=1S/C20H29NO2S/c1-4-19-18(20(5-2)23-21-19)10-8-6-7-9-15-22-16-11-13-17(24-3)14-12-16/h11-14H,4-10,15H2,1-3H3
InChIKeyHYVJRPJSEKQVNM-UHFFFAOYSA-N
MW347.52 g/mol
LogP5.70
Rot. Bonds11

About 3,5-diethyl-4-[6-(4-methylsulfanylphenoxy)hexyl]-1,2-oxazole

3,5-diethyl-4-[6-(4-methylsulfanylphenoxy)hexyl]-1,2-oxazole (PubChem CID 5271167) has the molecular formula C20H29NO2S and a molecular weight of 347.52 g/mol. Its IUPAC name is 3,5-diethyl-4-[6-(4-methylsulfanylphenoxy)hexyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-diethyl-4-[6-(4-methylsulfanylphenoxy)hexyl]-1,2-oxazole
PubChem CID5271167
Molecular FormulaC20H29NO2S
Molecular Weight347.52 g/mol
Exact Mass347.19
IUPAC Name3,5-diethyl-4-[6-(4-methylsulfanylphenoxy)hexyl]-1,2-oxazole
SMILESCCc1noc(CC)c1CCCCCCOc1ccc(SC)cc1
InChIInChI=1S/C20H29NO2S/c1-4-19-18(20(5-2)23-21-19)10-8-6-7-9-15-22-16-11-13-17(24-3)14-12-16/h11-14H,4-10,15H2,1-3H3
InChIKeyHYVJRPJSEKQVNM-UHFFFAOYSA-N
XLogP5.70
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.52
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[5-(3,5-Dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]methoxy]phenyl]sulfonylacetic acid
CID 145964802
2-[4-[[3-(3,5-Dimethyl-1,2-oxazol-4-yl)phenyl]methoxy]phenyl]sulfonylacetic acid
CID 145977404
2-[4-[[3-(3,5-Dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]methoxy]phenyl]sulfonylacetic acid
CID 145977668
3,5-Diethyl-4-[6-(3-iodophenoxy)hexyl]isoxazole
CID 5271169
3,5-Diethyl-4-[6-(2-fluorophenoxy)hexyl]isoxazole
CID 5271172
1-[4-[7-(3-Methylisoxazol-5-yl)heptoxy]phenyl]ethanone
CID 5271197
5-[7-(4-Propionylphenoxy)heptyl]-3-methylisoxazole
CID 5271198
5-[7-(4-Isopropylphenoxy)heptyl]-3-methyl-isoxazole
CID 5271201
3-Methyl-5-(7-phenoxyheptyl)isoxazole
CID 5271206
5-[7-(4-Cyanophenoxy)heptyl]-3-methylisoxazole
CID 5271208
4-[6-(3-Methylisoxazol-5-yl)hexoxy]benzonitrile
CID 5271210
5-[5-(4-Cyanophenoxy)pentyl]-3-methylisoxazole
CID 5271211

Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-4-[6-(4-methylsulfanylphenoxy)hexyl]-1,2-oxazole?
The IUPAC name of 3,5-diethyl-4-[6-(4-methylsulfanylphenoxy)hexyl]-1,2-oxazole (CID 5271167) is 3,5-diethyl-4-[6-(4-methylsulfanylphenoxy)hexyl]-1,2-oxazole.
What is the SMILES notation for 3,5-diethyl-4-[6-(4-methylsulfanylphenoxy)hexyl]-1,2-oxazole?
The canonical SMILES for 3,5-diethyl-4-[6-(4-methylsulfanylphenoxy)hexyl]-1,2-oxazole is CCc1noc(CC)c1CCCCCCOc1ccc(SC)cc1.
What is the InChIKey of 3,5-diethyl-4-[6-(4-methylsulfanylphenoxy)hexyl]-1,2-oxazole?
The InChIKey is HYVJRPJSEKQVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2S/c1-4-19-18(20(5-2)23-21-19)10-8-6-7-9-15-22-16-11-13-17(24-3)14-12-16/h11-14H,4-10,15H2,1-3H3.
What are the key properties of 3,5-diethyl-4-[6-(4-methylsulfanylphenoxy)hexyl]-1,2-oxazole?
3,5-diethyl-4-[6-(4-methylsulfanylphenoxy)hexyl]-1,2-oxazole has a molecular weight of 347.52 g/mol, XLogP of 5.70, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-4-[6-(4-methylsulfanylphenoxy)hexyl]-1,2-oxazole is sourced from PubChem (CID 5271167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).