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13239-11-7 molecular structure
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5-(furan-2-yl)-1,3,4-oxadiazole-2-thiol

ChemBase ID: 28300
Molecular Formular: C6H4N2O2S
Molecular Mass: 168.17316
Monoisotopic Mass: 167.99934838
SMILES and InChIs

SMILES:
c1(oc(nn1)S)c1occc1
Canonical SMILES:
Sc1nnc(o1)c1ccco1
InChI:
InChI=1S/C6H4N2O2S/c11-6-8-7-5(10-6)4-2-1-3-9-4/h1-3H,(H,8,11)
InChIKey:
UUBKWODOINKONV-UHFFFAOYSA-N

Cite this record

CBID:28300 http://www.chembase.cn/molecule-28300.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(furan-2-yl)-1,3,4-oxadiazole-2-thiol
IUPAC Traditional name
5-(furan-2-yl)-1,3,4-oxadiazole-2-thiol
Synonyms
5-Furan-2-yl-[1,3,4]oxadiazole-2-thiol
5-(2-Furyl)-1,3,4-oxadiazole-2-thiol
CAS Number
13239-11-7
MDL Number
MFCD00992516
PubChem SID
160991607
PubChem CID
697191

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 697191 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.5609884  H Acceptors
H Donor LogD (pH = 5.5) 0.7823827 
LogD (pH = 7.4) 0.019307848  Log P 0.8171596 
Molar Refractivity 51.9592 cm3 Polarizability 15.7404785 Å3
Polar Surface Area 52.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
173 - 175°C expand Show data source
Partition Coefficient
1.75 expand Show data source
Hydrophobicity(logP)
0.996 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
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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