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878668-04-3 molecular structure
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2-chloro-N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)acetamide

ChemBase ID: 30650
Molecular Formular: C8H10ClN3OS
Molecular Mass: 231.7025
Monoisotopic Mass: 231.02331064
SMILES and InChIs

SMILES:
s1c(nnc1C1CCC1)NC(=O)CCl
Canonical SMILES:
ClCC(=O)Nc1nnc(s1)C1CCC1
InChI:
InChI=1S/C8H10ClN3OS/c9-4-6(13)10-8-12-11-7(14-8)5-2-1-3-5/h5H,1-4H2,(H,10,12,13)
InChIKey:
JTFYPGWANGGREM-UHFFFAOYSA-N

Cite this record

CBID:30650 http://www.chembase.cn/molecule-30650.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)acetamide
IUPAC Traditional name
2-chloro-N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)acetamide
Synonyms
2-chloro-N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)acetamide
2-Chloro-N-(5-cyclobutyl-[1,3,4]thiadiazol-2-yl)-acetamide
CAS Number
878668-04-3
MDL Number
MFCD07392077
PubChem SID
160993957
PubChem CID
6488138

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6488138 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.291433  H Acceptors
H Donor LogD (pH = 5.5) 1.5550182 
LogD (pH = 7.4) 1.5544962  Log P 1.5550257 
Molar Refractivity 56.9196 cm3 Polarizability 20.689383 Å3
Polar Surface Area 54.88 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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