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1177316-64-1 molecular structure
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5-{[4-(methylsulfanyl)phenyl]methyl}-1,3,4-oxadiazol-2-amine

ChemBase ID: 116391
Molecular Formular: C10H11N3OS
Molecular Mass: 221.27884
Monoisotopic Mass: 221.06228299
SMILES and InChIs

SMILES:
o1c(nnc1Cc1ccc(SC)cc1)N
Canonical SMILES:
CSc1ccc(cc1)Cc1nnc(o1)N
InChI:
InChI=1S/C10H11N3OS/c1-15-8-4-2-7(3-5-8)6-9-12-13-10(11)14-9/h2-5H,6H2,1H3,(H2,11,13)
InChIKey:
IUCXFRFWZVYRML-UHFFFAOYSA-N

Cite this record

CBID:116391 http://www.chembase.cn/molecule-116391.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-{[4-(methylsulfanyl)phenyl]methyl}-1,3,4-oxadiazol-2-amine
IUPAC Traditional name
5-{[4-(methylsulfanyl)phenyl]methyl}-1,3,4-oxadiazol-2-amine
Synonyms
5-[4-(methylthio)benzyl]-1,3,4-oxadiazol-2-amine
CAS Number
1177316-64-1
MDL Number
MFCD16631723
PubChem SID
162100988
PubChem CID
45496454

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Life Chemicals
F2146-0622 external link Add to cart Please log in.
Data Source Data ID
PubChem 45496454 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.762617  H Acceptors
H Donor LogD (pH = 5.5) 1.395631 
LogD (pH = 7.4) 1.3956295  Log P 1.3956313 
Molar Refractivity 63.0788 cm3 Polarizability 22.822302 Å3
Polar Surface Area 64.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
2.904 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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