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93073-37-1 molecular structure
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5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thiol

ChemBase ID: 14373
Molecular Formular: C10H10N2O2S
Molecular Mass: 222.2636
Monoisotopic Mass: 222.04629857
SMILES and InChIs

SMILES:
c1(Cc2ccc(cc2)OC)nnc(o1)S
Canonical SMILES:
COc1ccc(cc1)Cc1nnc(o1)S
InChI:
InChI=1S/C10H10N2O2S/c1-13-8-4-2-7(3-5-8)6-9-11-12-10(15)14-9/h2-5H,6H2,1H3,(H,12,15)
InChIKey:
ICAZBRUDKZCQHF-UHFFFAOYSA-N

Cite this record

CBID:14373 http://www.chembase.cn/molecule-14373.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thiol
IUPAC Traditional name
5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thiol
Synonyms
5-(4-methoxybenzyl)-1,3,4-oxadiazole-2-thiol
5-(4-Methoxy-benzyl)-[1,3,4]oxadiazole-2-thiol
CAS Number
93073-37-1
MDL Number
MFCD01471215
PubChem SID
160977680
PubChem CID
1133112

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1133112 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.688445  H Acceptors
H Donor LogD (pH = 5.5) 1.5056624 
LogD (pH = 7.4) 0.81981325  Log P 1.531876 
Molar Refractivity 60.0925 cm3 Polarizability 22.412157 Å3
Polar Surface Area 48.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.498 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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