2,6-ditert-butyl-4-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]phenol

C25H30Cl2N2O2S — CID 21234535

IUPAC2,6-ditert-butyl-4-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]phenol
SMILESCC(C)(C)c1cc(CCc2nnc(SCc3ccc(Cl)cc3Cl)o2)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H30Cl2N2O2S/c1-24(2,3)18-11-15(12-19(22(18)30)25(4,5)6)7-10-21-28-29-23(31-21)32-14-16-8-9-17(26)13-20(16)27/h8-9,11-13,30H,7,10,14H2,1-6H3
InChIKeyLOYKXNGLLIVAAF-UHFFFAOYSA-N
MW493.50 g/mol
LogP7.75
Rot. Bonds6

About 2,6-ditert-butyl-4-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]phenol

2,6-ditert-butyl-4-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]phenol (PubChem CID 21234535) has the molecular formula C25H30Cl2N2O2S and a molecular weight of 493.50 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]phenol
PubChem CID21234535
Molecular FormulaC25H30Cl2N2O2S
Molecular Weight493.50 g/mol
Exact Mass492.14
IUPAC Name2,6-ditert-butyl-4-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]phenol
SMILESCC(C)(C)c1cc(CCc2nnc(SCc3ccc(Cl)cc3Cl)o2)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H30Cl2N2O2S/c1-24(2,3)18-11-15(12-19(22(18)30)25(4,5)6)7-10-21-28-29-23(31-21)32-14-16-8-9-17(26)13-20(16)27/h8-9,11-13,30H,7,10,14H2,1-6H3
InChIKeyLOYKXNGLLIVAAF-UHFFFAOYSA-N
XLogP7.75
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.50
LogP ≤ 57.75
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-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]phenol (CID 21234535) is 2,6-ditert-butyl-4-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]phenol is CC(C)(C)c1cc(CCc2nnc(SCc3ccc(Cl)cc3Cl)o2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]phenol?
The InChIKey is LOYKXNGLLIVAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N2O2S/c1-24(2,3)18-11-15(12-19(22(18)30)25(4,5)6)7-10-21-28-29-23(31-21)32-14-16-8-9-17(26)13-20(16)27/h8-9,11-13,30H,7,10,14H2,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]phenol?
2,6-ditert-butyl-4-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]phenol has a molecular weight of 493.50 g/mol, XLogP of 7.75, 6 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-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]phenol is sourced from PubChem (CID 21234535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).