5-tert-butyl-2-(2-propylsulfanylethyl)-1,3-oxazole

C12H21NOS — CID 70856664

IUPAC5-tert-butyl-2-(2-propylsulfanylethyl)-1,3-oxazole
SMILESCCCSCCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C12H21NOS/c1-5-7-15-8-6-11-13-9-10(14-11)12(2,3)4/h9H,5-8H2,1-4H3
InChIKeyIOKLLGOLEKGAPZ-UHFFFAOYSA-N
MW227.37 g/mol
LogP3.66
Rot. Bonds5

About 5-tert-butyl-2-(2-propylsulfanylethyl)-1,3-oxazole

5-tert-butyl-2-(2-propylsulfanylethyl)-1,3-oxazole (PubChem CID 70856664) has the molecular formula C12H21NOS and a molecular weight of 227.37 g/mol. Its IUPAC name is 5-tert-butyl-2-(2-propylsulfanylethyl)-1,3-oxazole.

Molecular Properties

Compound Name5-tert-butyl-2-(2-propylsulfanylethyl)-1,3-oxazole
PubChem CID70856664
Molecular FormulaC12H21NOS
Molecular Weight227.37 g/mol
Exact Mass227.13
IUPAC Name5-tert-butyl-2-(2-propylsulfanylethyl)-1,3-oxazole
SMILESCCCSCCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C12H21NOS/c1-5-7-15-8-6-11-13-9-10(14-11)12(2,3)4/h9H,5-8H2,1-4H3
InChIKeyIOKLLGOLEKGAPZ-UHFFFAOYSA-N
XLogP3.66
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(2-propylsulfanylethyl)-1,3-oxazole?
The IUPAC name of 5-tert-butyl-2-(2-propylsulfanylethyl)-1,3-oxazole (CID 70856664) is 5-tert-butyl-2-(2-propylsulfanylethyl)-1,3-oxazole.
What is the SMILES notation for 5-tert-butyl-2-(2-propylsulfanylethyl)-1,3-oxazole?
The canonical SMILES for 5-tert-butyl-2-(2-propylsulfanylethyl)-1,3-oxazole is CCCSCCc1ncc(C(C)(C)C)o1.
What is the InChIKey of 5-tert-butyl-2-(2-propylsulfanylethyl)-1,3-oxazole?
The InChIKey is IOKLLGOLEKGAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NOS/c1-5-7-15-8-6-11-13-9-10(14-11)12(2,3)4/h9H,5-8H2,1-4H3.
What are the key properties of 5-tert-butyl-2-(2-propylsulfanylethyl)-1,3-oxazole?
5-tert-butyl-2-(2-propylsulfanylethyl)-1,3-oxazole has a molecular weight of 227.37 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(2-propylsulfanylethyl)-1,3-oxazole is sourced from PubChem (CID 70856664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).