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MFCD00974931 molecular structure
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5-[2-(methylsulfanyl)phenyl]-1,3,4-oxadiazole-2-thiol

ChemBase ID: 40600
Molecular Formular: C9H8N2OS2
Molecular Mass: 224.30262
Monoisotopic Mass: 224.00780489
SMILES and InChIs

SMILES:
c1(oc(nn1)S)c1c(SC)cccc1
Canonical SMILES:
CSc1ccccc1c1nnc(o1)S
InChI:
InChI=1S/C9H8N2OS2/c1-14-7-5-3-2-4-6(7)8-10-11-9(13)12-8/h2-5H,1H3,(H,11,13)
InChIKey:
FWDJIBHZKZYFRV-UHFFFAOYSA-N

Cite this record

CBID:40600 http://www.chembase.cn/molecule-40600.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[2-(methylsulfanyl)phenyl]-1,3,4-oxadiazole-2-thiol
IUPAC Traditional name
5-[2-(methylsulfanyl)phenyl]-1,3,4-oxadiazole-2-thiol
Synonyms
5-[2-(Methylsulfanyl)phenyl]-1,3,4-oxadiazol-2-ylhydrosulfide
MDL Number
MFCD00974931
PubChem SID
162045363
PubChem CID
2764158

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764158 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.1467223  H Acceptors
H Donor LogD (pH = 5.5) 2.3758097 
LogD (pH = 7.4) 1.9674784  Log P 2.3851302 
Molar Refractivity 72.3272 cm3 Polarizability 23.686998 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
230 - 231 °C expand Show data source
230-231°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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