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23766-27-0 molecular structure
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5-(2-chlorophenyl)-1,3,4-oxadiazole-2-thiol

ChemBase ID: 57723
Molecular Formular: C8H5ClN2OS
Molecular Mass: 212.6561
Monoisotopic Mass: 211.98111147
SMILES and InChIs

SMILES:
c1(oc(nn1)S)c1c(Cl)cccc1
Canonical SMILES:
Sc1nnc(o1)c1ccccc1Cl
InChI:
InChI=1S/C8H5ClN2OS/c9-6-4-2-1-3-5(6)7-10-11-8(13)12-7/h1-4H,(H,11,13)
InChIKey:
AKCRXJLXQXIAPA-UHFFFAOYSA-N

Cite this record

CBID:57723 http://www.chembase.cn/molecule-57723.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2-chlorophenyl)-1,3,4-oxadiazole-2-thiol
IUPAC Traditional name
5-(2-chlorophenyl)-1,3,4-oxadiazole-2-thiol
Synonyms
5-(2-Chlorophenyl)-1,3,4-oxadiazole-2-thiol
5-(2-Chloro-phenyl)-[1,3,4]oxadiazole-2-thiol
CAS Number
23766-27-0
MDL Number
MFCD00462866
PubChem SID
162062486
PubChem CID
774382

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 774382 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.6300488  H Acceptors
H Donor LogD (pH = 5.5) 2.3311086 
LogD (pH = 7.4) 1.6094711  Log P 2.3609576 
Molar Refractivity 64.3731 cm3 Polarizability 20.7087 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)
Partition Coefficient
3.97 expand Show data source
Hydrophobicity(logP)
2.085 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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