2,6-ditert-butyl-4-(5-propylsulfanyl-1,3,4-oxadiazol-2-yl)phenol

C19H28N2O2S — CID 135461834

IUPAC2,6-ditert-butyl-4-(5-propylsulfanyl-1,3,4-oxadiazol-2-yl)phenol
SMILESCCCSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)o1
InChIInChI=1S/C19H28N2O2S/c1-8-9-24-17-21-20-16(23-17)12-10-13(18(2,3)4)15(22)14(11-12)19(5,6)7/h10-11,22H,8-9H2,1-7H3
InChIKeyPTKLUXXBNIMDJO-UHFFFAOYSA-N
MW348.51 g/mol
LogP5.54
Rot. Bonds4

About 2,6-ditert-butyl-4-(5-propylsulfanyl-1,3,4-oxadiazol-2-yl)phenol

2,6-ditert-butyl-4-(5-propylsulfanyl-1,3,4-oxadiazol-2-yl)phenol (PubChem CID 135461834) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(5-propylsulfanyl-1,3,4-oxadiazol-2-yl)phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(5-propylsulfanyl-1,3,4-oxadiazol-2-yl)phenol
PubChem CID135461834
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC Name2,6-ditert-butyl-4-(5-propylsulfanyl-1,3,4-oxadiazol-2-yl)phenol
SMILESCCCSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)o1
InChIInChI=1S/C19H28N2O2S/c1-8-9-24-17-21-20-16(23-17)12-10-13(18(2,3)4)15(22)14(11-12)19(5,6)7/h10-11,22H,8-9H2,1-7H3
InChIKeyPTKLUXXBNIMDJO-UHFFFAOYSA-N
XLogP5.54
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.51
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(5-propylsulfanyl-1,3,4-oxadiazol-2-yl)phenol?
The IUPAC name of 2,6-ditert-butyl-4-(5-propylsulfanyl-1,3,4-oxadiazol-2-yl)phenol (CID 135461834) is 2,6-ditert-butyl-4-(5-propylsulfanyl-1,3,4-oxadiazol-2-yl)phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-(5-propylsulfanyl-1,3,4-oxadiazol-2-yl)phenol?
The canonical SMILES for 2,6-ditert-butyl-4-(5-propylsulfanyl-1,3,4-oxadiazol-2-yl)phenol is CCCSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)o1.
What is the InChIKey of 2,6-ditert-butyl-4-(5-propylsulfanyl-1,3,4-oxadiazol-2-yl)phenol?
The InChIKey is PTKLUXXBNIMDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2S/c1-8-9-24-17-21-20-16(23-17)12-10-13(18(2,3)4)15(22)14(11-12)19(5,6)7/h10-11,22H,8-9H2,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-(5-propylsulfanyl-1,3,4-oxadiazol-2-yl)phenol?
2,6-ditert-butyl-4-(5-propylsulfanyl-1,3,4-oxadiazol-2-yl)phenol has a molecular weight of 348.51 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(5-propylsulfanyl-1,3,4-oxadiazol-2-yl)phenol is sourced from PubChem (CID 135461834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).