5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazole-2-thione

C18H24N2O2S — CID 135474364

IUPAC5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCC(C)(C)c1cc(/C=C/c2n[nH]c(=S)o2)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H24N2O2S/c1-17(2,3)12-9-11(7-8-14-19-20-16(23)22-14)10-13(15(12)21)18(4,5)6/h7-10,21H,1-6H3,(H,20,23)/b8-7+
InChIKeyGSGJLFJLSJOIGJ-BQYQJAHWSA-N
MW332.47 g/mol
LogP5.20
Rot. Bonds2

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

5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 135474364) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID135474364
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCC(C)(C)c1cc(/C=C/c2n[nH]c(=S)o2)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H24N2O2S/c1-17(2,3)12-9-11(7-8-14-19-20-16(23)22-14)10-13(15(12)21)18(4,5)6/h7-10,21H,1-6H3,(H,20,23)/b8-7+
InChIKeyGSGJLFJLSJOIGJ-BQYQJAHWSA-N
XLogP5.20
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.47
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3,5-Di-tert-butyl-4-hydroxyphenyl)-1,3,4-thiadiazole-2(3H)-thione
CID 3037018
5-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-[1,3,4]thiadiazol-2-ol
CID 135407197
2,6-Di-tert-butyl-4-(5-mercapto-[1,3,4]oxadiazol-2-yl)-phenol
CID 135412819
5-[2-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-vinyl]-3H-[1,3,4]oxadiazol-2-one
CID 135474334
5-(3,5-di-tert-butyl-4-hydroxyphenyl)-1,3,4-oxadiazol-2(3H)-one
CID 135503592
2,6-Di-tert-butyl-4-[(E)-2-(5-mercapto-[1,3,4]thiadiazol-2-yl)-vinyl]-phenol
CID 135503683
5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3H-1,3,4-thiadiazole-2-thione
CID 10315901
5-[2-[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]ethenyl]-1,3,4-oxadiazole-2(3H)-thione
CID 136079804
4,4'-Methylenebis(2-(5-mercapto-1,3,4-oxadiazol-2-yl)phenol)
CID 177896239
5-[2-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]ethyl]-1,3,4-oxadiazole-2(3H)-thione
CID 4397989
5-[2-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]ethyl]-1,3,4-oxadiazol-2(3H)-one
CID 9840004
5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3H-1,3,4-thiadiazol-2-one
CID 10382256

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazole-2-thione (CID 135474364) is 5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazole-2-thione is CC(C)(C)c1cc(/C=C/c2n[nH]c(=S)o2)cc(C(C)(C)C)c1O.
What is the InChIKey of 5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is GSGJLFJLSJOIGJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-17(2,3)12-9-11(7-8-14-19-20-16(23)22-14)10-13(15(12)21)18(4,5)6/h7-10,21H,1-6H3,(H,20,23)/b8-7+.
What are the key properties of 5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazole-2-thione?
5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 332.47 g/mol, XLogP of 5.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 135474364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).