Home > Compound List > Compound details
306936-90-3 molecular structure
click picture or here to close

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

ChemBase ID: 73707
Molecular Formular: C12H14N2OS
Molecular Mass: 234.31736
Monoisotopic Mass: 234.08268408
SMILES and InChIs

SMILES:
n1c(oc(n1)c1ccc(cc1)C(C)(C)C)S
Canonical SMILES:
CC(c1ccc(cc1)c1nnc(o1)S)(C)C
InChI:
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)
InChIKey:
ATIYHEZPBLMRNI-UHFFFAOYSA-N

Cite this record

CBID:73707 http://www.chembase.cn/molecule-73707.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-tert-butylphenyl)-1,3,4-oxadiazole-2-thiol
IUPAC Traditional name
5-(4-tert-butylphenyl)-1,3,4-oxadiazole-2-thiol
Synonyms
5-(4-tert-Butylphenyl)-1,3,4-oxadiazole-2-thiol
5-(4-tert-Butylphenyl)-1,3,4-oxadiazole-2-thiol
CAS Number
306936-90-3
MDL Number
MFCD00500939
PubChem SID
162038626
PubChem CID
690198

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.484654  H Acceptors
H Donor LogD (pH = 5.5) 3.2976618 
LogD (pH = 7.4) 3.0543978  Log P 3.3019693 
Molar Refractivity 78.2342 cm3 Polarizability 26.082819 Å3
Polar Surface Area 38.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
157-158°C expand Show data source
162-163°C expand Show data source
Partition Coefficient
4.88 expand Show data source
Hydrophobicity(logP)
3.436 expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle