3-(3,5-ditert-butyl-4-hydroxyphenyl)-2H-1,2,4-oxadiazole-5-thione

C16H22N2O2S — CID 135511901

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-2H-1,2,4-oxadiazole-5-thione
SMILESCC(C)(C)c1cc(-c2nc(=S)o[nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C16H22N2O2S/c1-15(2,3)10-7-9(13-17-14(21)20-18-13)8-11(12(10)19)16(4,5)6/h7-8,19H,1-6H3,(H,17,18,21)
InChIKeySAQAIDZOALKIMJ-UHFFFAOYSA-N
MW306.43 g/mol
LogP4.70
Rot. Bonds1

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2H-1,2,4-oxadiazole-5-thione

3-(3,5-ditert-butyl-4-hydroxyphenyl)-2H-1,2,4-oxadiazole-5-thione (PubChem CID 135511901) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2H-1,2,4-oxadiazole-5-thione.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-2H-1,2,4-oxadiazole-5-thione
PubChem CID135511901
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-2H-1,2,4-oxadiazole-5-thione
SMILESCC(C)(C)c1cc(-c2nc(=S)o[nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C16H22N2O2S/c1-15(2,3)10-7-9(13-17-14(21)20-18-13)8-11(12(10)19)16(4,5)6/h7-8,19H,1-6H3,(H,17,18,21)
InChIKeySAQAIDZOALKIMJ-UHFFFAOYSA-N
XLogP4.70
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2H-1,2,4-oxadiazole-5-thione?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2H-1,2,4-oxadiazole-5-thione (CID 135511901) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2H-1,2,4-oxadiazole-5-thione.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2H-1,2,4-oxadiazole-5-thione?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2H-1,2,4-oxadiazole-5-thione is CC(C)(C)c1cc(-c2nc(=S)o[nH]2)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2H-1,2,4-oxadiazole-5-thione?
The InChIKey is SAQAIDZOALKIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-15(2,3)10-7-9(13-17-14(21)20-18-13)8-11(12(10)19)16(4,5)6/h7-8,19H,1-6H3,(H,17,18,21).
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2H-1,2,4-oxadiazole-5-thione?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-2H-1,2,4-oxadiazole-5-thione has a molecular weight of 306.43 g/mol, XLogP of 4.70, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2H-1,2,4-oxadiazole-5-thione is sourced from PubChem (CID 135511901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).