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121068-32-4 molecular structure
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5-(phenoxymethyl)-1,3,4-thiadiazol-2-amine

ChemBase ID: 10856
Molecular Formular: C9H9N3OS
Molecular Mass: 207.25226
Monoisotopic Mass: 207.04663292
SMILES and InChIs

SMILES:
s1c(nnc1COc1ccccc1)N
Canonical SMILES:
Nc1nnc(s1)COc1ccccc1
InChI:
InChI=1S/C9H9N3OS/c10-9-12-11-8(14-9)6-13-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,12)
InChIKey:
CLQBSPRBHILXIC-UHFFFAOYSA-N

Cite this record

CBID:10856 http://www.chembase.cn/molecule-10856.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(phenoxymethyl)-1,3,4-thiadiazol-2-amine
IUPAC Traditional name
5-(phenoxymethyl)-1,3,4-thiadiazol-2-amine
Synonyms
5-Phenoxymethyl-[1,3,4]thiadiazol-2-ylamine
5-(phenoxymethyl)-1,3,4-thiadiazol-2-amine
CAS Number
121068-32-4
MDL Number
MFCD00980479
PubChem SID
160974163
PubChem CID
575084

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 575084 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.093033  H Acceptors
H Donor LogD (pH = 5.5) 1.2435825 
LogD (pH = 7.4) 1.2435842  Log P 1.2435843 
Molar Refractivity 55.9657 cm3 Polarizability 20.520374 Å3
Polar Surface Area 61.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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