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MFCD06803595 molecular structure
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5-(propan-2-yl)-1,3,4-oxadiazole-2-thiol

ChemBase ID: 252532
Molecular Formular: C5H8N2OS
Molecular Mass: 144.19482
Monoisotopic Mass: 144.03573389
SMILES and InChIs

SMILES:
o1c(nnc1S)C(C)C
Canonical SMILES:
CC(c1nnc(o1)S)C
InChI:
InChI=1S/C5H8N2OS/c1-3(2)4-6-7-5(9)8-4/h3H,1-2H3,(H,7,9)
InChIKey:
QJMUBNJXCDAJOA-UHFFFAOYSA-N

Cite this record

CBID:252532 http://www.chembase.cn/molecule-252532.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(propan-2-yl)-1,3,4-oxadiazole-2-thiol
IUPAC Traditional name
5-isopropyl-1,3,4-oxadiazole-2-thiol
Synonyms
5-isopropyl-1,3,4-oxadiazole-2-thiol
MDL Number
MFCD06803595
PubChem SID
164308442
PubChem CID
16227271

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-25457 external link Add to cart Please log in.
Data Source Data ID
PubChem 16227271 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.7192974  H Acceptors
H Donor LogD (pH = 5.5) 1.0742601 
LogD (pH = 7.4) 0.407506  Log P 1.0987296 
Molar Refractivity 38.1088 cm3 Polarizability 14.00928 Å3
Polar Surface Area 38.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.248 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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