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MFCD00696496 molecular structure
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1-[5-(ethylsulfanyl)-1,3,4-oxadiazol-2-yl]-2-phenylethan-1-amine

ChemBase ID: 16407
Molecular Formular: C12H15N3OS
Molecular Mass: 249.332
Monoisotopic Mass: 249.09358312
SMILES and InChIs

SMILES:
c1(C(Cc2ccccc2)N)oc(nn1)SCC
Canonical SMILES:
CCSc1nnc(o1)C(Cc1ccccc1)N
InChI:
InChI=1S/C12H15N3OS/c1-2-17-12-15-14-11(16-12)10(13)8-9-6-4-3-5-7-9/h3-7,10H,2,8,13H2,1H3
InChIKey:
XFKKBHQXKGVWHM-UHFFFAOYSA-N

Cite this record

CBID:16407 http://www.chembase.cn/molecule-16407.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[5-(ethylsulfanyl)-1,3,4-oxadiazol-2-yl]-2-phenylethan-1-amine
IUPAC Traditional name
1-[5-(ethylsulfanyl)-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
Synonyms
1-(5-Ethylsulfanyl-[1,3,4]oxadiazol-2-yl)-2-phenyl-ethylamine
MDL Number
MFCD00696496
PubChem SID
160979714
PubChem CID
3096909

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
018387 external link Add to cart Please log in.
Data Source Data ID
PubChem 3096909 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.086562894  LogD (pH = 7.4) 1.6526746 
Log P 1.9442081  Molar Refractivity 70.9269 cm3
Polarizability 26.92794 Å3 Polar Surface Area 64.94 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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