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74228-33-4 molecular structure
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5-(phenoxymethyl)-1,3,4-oxadiazole-2-thiol

ChemBase ID: 116201
Molecular Formular: C9H8N2O2S
Molecular Mass: 208.23702
Monoisotopic Mass: 208.03064851
SMILES and InChIs

SMILES:
o1c(nnc1COc1ccccc1)S
Canonical SMILES:
Sc1nnc(o1)COc1ccccc1
InChI:
InChI=1S/C9H8N2O2S/c14-9-11-10-8(13-9)6-12-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,14)
InChIKey:
DFWHZFJXCNJMNX-UHFFFAOYSA-N

Cite this record

CBID:116201 http://www.chembase.cn/molecule-116201.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(phenoxymethyl)-1,3,4-oxadiazole-2-thiol
IUPAC Traditional name
5-(phenoxymethyl)-1,3,4-oxadiazole-2-thiol
Synonyms
5-(phenoxymethyl)-1,3,4-oxadiazole-2-thiol
CAS Number
74228-33-4
MDL Number
MFCD02029646
PubChem SID
162101698
PubChem CID
716712

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 716712 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.6670775  H Acceptors
H Donor LogD (pH = 5.5) 1.3446199 
LogD (pH = 7.4) 0.6456134  Log P 1.3721111 
Molar Refractivity 54.8695 cm3 Polarizability 20.657953 Å3
Polar Surface Area 48.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
3.16 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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