2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenol

C19H20N2O2S — CID 856412

IUPAC2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenol
SMILESCC(C)(C)c1ccc(CSc2nnc(-c3ccccc3O)o2)cc1
InChIInChI=1S/C19H20N2O2S/c1-19(2,3)14-10-8-13(9-11-14)12-24-18-21-20-17(23-18)15-6-4-5-7-16(15)22/h4-11,22H,12H2,1-3H3
InChIKeySKCKQCCCZIRJJU-UHFFFAOYSA-N
MW340.45 g/mol
LogP5.03
Rot. Bonds4

About 2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenol

2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenol (PubChem CID 856412) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenol.

Molecular Properties

Compound Name2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenol
PubChem CID856412
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenol
SMILESCC(C)(C)c1ccc(CSc2nnc(-c3ccccc3O)o2)cc1
InChIInChI=1S/C19H20N2O2S/c1-19(2,3)14-10-8-13(9-11-14)12-24-18-21-20-17(23-18)15-6-4-5-7-16(15)22/h4-11,22H,12H2,1-3H3
InChIKeySKCKQCCCZIRJJU-UHFFFAOYSA-N
XLogP5.03
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.45
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[[4-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenol
CID 3165512
2-(2-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 859809
2-benzylsulfanyl-5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 53495036
2-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1490571
2-(2-bromophenyl)-5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 3960712
2-(2-methoxyphenyl)-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 33343001
methyl 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 5125290
1-(4-tert-butylphenyl)-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 3652635
2-[4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 17466350
N-(4-tert-butylphenyl)-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4221337
4-tert-butyl-N-[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]benzamide
CID 7683145
2-[(4-bromophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 717082

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenol?
The IUPAC name of 2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenol (CID 856412) is 2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenol.
What is the SMILES notation for 2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenol?
The canonical SMILES for 2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenol is CC(C)(C)c1ccc(CSc2nnc(-c3ccccc3O)o2)cc1.
What is the InChIKey of 2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenol?
The InChIKey is SKCKQCCCZIRJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-19(2,3)14-10-8-13(9-11-14)12-24-18-21-20-17(23-18)15-6-4-5-7-16(15)22/h4-11,22H,12H2,1-3H3.
What are the key properties of 2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenol?
2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenol has a molecular weight of 340.45 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenol is sourced from PubChem (CID 856412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).