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4100-14-5 molecular structure
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ethyl 1,2,3-thiadiazole-5-carboxylate

ChemBase ID: 796061
Molecular Formular: C5H6N2O2S
Molecular Mass: 158.17834
Monoisotopic Mass: 158.01499844
SMILES and InChIs

SMILES:
s1nncc1C(=O)OCC
Canonical SMILES:
CCOC(=O)c1cnns1
InChI:
InChI=1S/C5H6N2O2S/c1-2-9-5(8)4-3-6-7-10-4/h3H,2H2,1H3
InChIKey:
IVZZCUPPIUETNY-UHFFFAOYSA-N

Cite this record

CBID:796061 http://www.chembase.cn/molecule-796061.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1,2,3-thiadiazole-5-carboxylate
IUPAC Traditional name
ethyl 1,2,3-thiadiazole-5-carboxylate
Synonyms
1,2,3-Thiadiazole-5-carboxylic acid, ethyl ester
CAS Number
4100-14-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O1328 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O1328 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0547076  LogD (pH = 7.4) 1.0547078 
Log P 1.0547078  Molar Refractivity 36.914 cm3
Polarizability 13.713537 Å3 Polar Surface Area 52.08 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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