5-(4-tert-butylphenyl)-3H-1,3,4-oxadiazole-2-thione

C12H14N2OS — CID 690198

IUPAC5-(4-tert-butylphenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESCC(C)(C)c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C12H14N2OS/c1-12(2,3)9-6-4-8(5-7-9)10-13-14-11(16)15-10/h4-7H,1-3H3,(H,14,16)
InChIKeyATIYHEZPBLMRNI-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.70
Rot. Bonds1

About 5-(4-tert-butylphenyl)-3H-1,3,4-oxadiazole-2-thione

5-(4-tert-butylphenyl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 690198) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID690198
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name5-(4-tert-butylphenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESCC(C)(C)c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C12H14N2OS/c1-12(2,3)9-6-4-8(5-7-9)10-13-14-11(16)15-10/h4-7H,1-3H3,(H,14,16)
InChIKeyATIYHEZPBLMRNI-UHFFFAOYSA-N
XLogP3.70
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-(4-tert-butylphenyl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(4-tert-butylphenyl)-3H-1,3,4-oxadiazole-2-thione (CID 690198) is 5-(4-tert-butylphenyl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(4-tert-butylphenyl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(4-tert-butylphenyl)-3H-1,3,4-oxadiazole-2-thione is CC(C)(C)c1ccc(-c2n[nH]c(=S)o2)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is ATIYHEZPBLMRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-12(2,3)9-6-4-8(5-7-9)10-13-14-11(16)15-10/h4-7H,1-3H3,(H,14,16).
What are the key properties of 5-(4-tert-butylphenyl)-3H-1,3,4-oxadiazole-2-thione?
5-(4-tert-butylphenyl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 234.32 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 690198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).