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502133-69-9 molecular structure
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5-[(methylsulfanyl)methyl]-1,3,4-oxadiazol-2-amine

ChemBase ID: 118249
Molecular Formular: C4H7N3OS
Molecular Mass: 145.18288
Monoisotopic Mass: 145.03098286
SMILES and InChIs

SMILES:
o1c(nnc1CSC)N
Canonical SMILES:
CSCc1nnc(o1)N
InChI:
InChI=1S/C4H7N3OS/c1-9-2-3-6-7-4(5)8-3/h2H2,1H3,(H2,5,7)
InChIKey:
LEHNFAAADXFLCT-UHFFFAOYSA-N

Cite this record

CBID:118249 http://www.chembase.cn/molecule-118249.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(methylsulfanyl)methyl]-1,3,4-oxadiazol-2-amine
IUPAC Traditional name
5-[(methylsulfanyl)methyl]-1,3,4-oxadiazol-2-amine
Synonyms
5-[(methylthio)methyl]-1,3,4-oxadiazol-2-amine
CAS Number
502133-69-9
MDL Number
MFCD11987035
PubChem SID
162098497
PubChem CID
33680196

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F2182-0122 external link Add to cart Please log in.
Data Source Data ID
PubChem 33680196 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.577864  H Acceptors
H Donor LogD (pH = 5.5) -0.45335144 
LogD (pH = 7.4) -0.45337817  Log P -0.45335105 
Molar Refractivity 38.0782 cm3 Polarizability 13.405057 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
0.99 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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