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71859-81-9 molecular structure
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2-chloro-5-ethyl-1,3,4-thiadiazole

ChemBase ID: 71628
Molecular Formular: C4H5ClN2S
Molecular Mass: 148.6139
Monoisotopic Mass: 147.98619685
SMILES and InChIs

SMILES:
s1c(nnc1CC)Cl
Canonical SMILES:
CCc1nnc(s1)Cl
InChI:
InChI=1S/C4H5ClN2S/c1-2-3-6-7-4(5)8-3/h2H2,1H3
InChIKey:
CLUNMUKPUZKTQF-UHFFFAOYSA-N

Cite this record

CBID:71628 http://www.chembase.cn/molecule-71628.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-ethyl-1,3,4-thiadiazole
IUPAC Traditional name
2-chloro-5-ethyl-1,3,4-thiadiazole
Synonyms
2-Chloro-5-ethyl-1,3,4-thiadiazole
CAS Number
71859-81-9
MDL Number
MFCD17011731
PubChem SID
162103917
PubChem CID
253146

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 253146 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4859059  LogD (pH = 7.4) 1.4859068 
Log P 1.4859068  Molar Refractivity 35.4827 cm3
Polarizability 12.968712 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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