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31130-15-1 molecular structure
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5-(4-methylphenyl)-1,3,4-oxadiazole-2-thiol

ChemBase ID: 57720
Molecular Formular: C9H8N2OS
Molecular Mass: 192.23762
Monoisotopic Mass: 192.03573389
SMILES and InChIs

SMILES:
o1c(nnc1S)c1ccc(cc1)C
Canonical SMILES:
Cc1ccc(cc1)c1nnc(o1)S
InChI:
InChI=1S/C9H8N2OS/c1-6-2-4-7(5-3-6)8-10-11-9(13)12-8/h2-5H,1H3,(H,11,13)
InChIKey:
RCICTPARDQGART-UHFFFAOYSA-N

Cite this record

CBID:57720 http://www.chembase.cn/molecule-57720.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-methylphenyl)-1,3,4-oxadiazole-2-thiol
IUPAC Traditional name
5-(4-methylphenyl)-1,3,4-oxadiazole-2-thiol
Synonyms
5-(4-Methylphenyl)-1,3,4-oxadiazole-2-thiol
5-p-Tolyl-1,3,4-oxadiazole-2-thiol
5-(4-Methylphenyl)-1,3,4-oxadiazole-2-thiol
5-苯基-1,3,4-噁二唑-2-硫醇
CAS Number
31130-15-1
MDL Number
MFCD02816988
MFCD01067387
PubChem SID
24878948
162062483
PubChem CID
749969

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.2767973  H Acceptors
H Donor LogD (pH = 5.5) 2.2634056 
LogD (pH = 7.4) 1.9244426  Log P 2.2703345 
Molar Refractivity 64.6095 cm3 Polarizability 20.558039 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
214-218 °C(lit.) expand Show data source
266 - 268°C expand Show data source
Hydrophobicity(logP)
2.109 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C9H8N2OS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 548952 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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