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31130-17-3 molecular structure
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5-methyl-1,3,4-oxadiazole-2-thiol

ChemBase ID: 58232
Molecular Formular: C3H4N2OS
Molecular Mass: 116.14166
Monoisotopic Mass: 116.00443376
SMILES and InChIs

SMILES:
n1nc(oc1C)S
Canonical SMILES:
Cc1nnc(o1)S
InChI:
InChI=1S/C3H4N2OS/c1-2-4-5-3(7)6-2/h1H3,(H,5,7)
InChIKey:
ZVGKPQCCKGLQPB-UHFFFAOYSA-N

Cite this record

CBID:58232 http://www.chembase.cn/molecule-58232.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-1,3,4-oxadiazole-2-thiol
IUPAC Traditional name
5-methyl-1,3,4-oxadiazole-2-thiol
Synonyms
5-Methyl-1,3,4-oxadiazole-2-thiol
5-Methyl-[1,3,4]oxadiazole-2-thiol
CAS Number
31130-17-3
MDL Number
MFCD03161246
PubChem SID
162062995
PubChem CID
1991452

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1991452 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.2567353  H Acceptors
H Donor LogD (pH = 5.5) -0.21202378 
LogD (pH = 7.4) -1.1360188  Log P -0.14479254 
Molar Refractivity 28.9074 cm3 Polarizability 10.368757 Å3
Polar Surface Area 38.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
239 - 241°C expand Show data source
Hydrophobicity(logP)
-0.219 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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