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

ChemBase ID: 799879
Molecular Formular: C3H4N2OS
Molecular Mass: 116.14166
Monoisotopic Mass: 116.00443376
SMILES and InChIs

SMILES:
o1c(=S)[nH]nc1C
Canonical SMILES:
Cc1n[nH]c(=S)o1
InChI:
InChI=1S/C3H4N2OS/c1-2-4-5-3(7)6-2/h1H3,(H,5,7)
InChIKey:
ZVGKPQCCKGLQPB-UHFFFAOYSA-N

Cite this record

CBID:799879 http://www.chembase.cn/molecule-799879.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-2,3-dihydro-1,3,4-oxadiazole-2-thione
IUPAC Traditional name
5-methyl-3H-1,3,4-oxadiazole-2-thione
Synonyms
5-methyl-1,3,4-oxadiazole-2(3H)-thione
CAS Number
31130-17-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O14927 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O14927 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.559858  H Acceptors
H Donor LogD (pH = 5.5) 0.6653194 
LogD (pH = 7.4) 0.05121188  Log P 0.6973051 
Molar Refractivity 29.2067 cm3 Polarizability 11.5550585 Å3
Polar Surface Area 33.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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