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MFCD08166695 molecular structure
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2-chloro-N-[3-(propylsulfanyl)-1,2,4-thiadiazol-5-yl]acetamide

ChemBase ID: 252439
Molecular Formular: C7H10ClN3OS2
Molecular Mass: 251.7568
Monoisotopic Mass: 250.99538164
SMILES and InChIs

SMILES:
n1c(NC(=O)CCl)snc1SCCC
Canonical SMILES:
CCCSc1nsc(n1)NC(=O)CCl
InChI:
InChI=1S/C7H10ClN3OS2/c1-2-3-13-7-10-6(14-11-7)9-5(12)4-8/h2-4H2,1H3,(H,9,10,11,12)
InChIKey:
XXOPACIIARVIAE-UHFFFAOYSA-N

Cite this record

CBID:252439 http://www.chembase.cn/molecule-252439.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-[3-(propylsulfanyl)-1,2,4-thiadiazol-5-yl]acetamide
IUPAC Traditional name
2-chloro-N-[3-(propylsulfanyl)-1,2,4-thiadiazol-5-yl]acetamide
Synonyms
2-chloro-N-[3-(propylthio)-1,2,4-thiadiazol-5-yl]acetamide
MDL Number
MFCD08166695
PubChem SID
164308349
PubChem CID
16227219

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-24771 external link Add to cart Please log in.
Data Source Data ID
PubChem 16227219 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.198955  H Acceptors
H Donor LogD (pH = 5.5) 2.874896 
LogD (pH = 7.4) 2.8742492  Log P 2.8749044 
Molar Refractivity 62.1959 cm3 Polarizability 22.728792 Å3
Polar Surface Area 54.88 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.2 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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