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50636-02-7 molecular structure
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5-chloro-6-methyl-2,1,3-benzothiadiazole

ChemBase ID: 84035
Molecular Formular: C7H5ClN2S
Molecular Mass: 184.646
Monoisotopic Mass: 183.98619685
SMILES and InChIs

SMILES:
s1nc2c(n1)cc(c(c2)Cl)C
Canonical SMILES:
Clc1cc2nsnc2cc1C
InChI:
InChI=1S/C7H5ClN2S/c1-4-2-6-7(3-5(4)8)10-11-9-6/h2-3H,1H3
InChIKey:
SCSWOYWPHUQGKL-UHFFFAOYSA-N

Cite this record

CBID:84035 http://www.chembase.cn/molecule-84035.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-6-methyl-2,1,3-benzothiadiazole
IUPAC Traditional name
5-chloro-6-methyl-2,1,3-benzothiadiazole
Synonyms
5-chloro-6-methyl-2,1,3-benzothiadiazole
CAS Number
50636-02-7
MDL Number
MFCD00219928
PubChem SID
162071151
PubChem CID
2781340

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR26860 external link Add to cart Please log in.
Data Source Data ID
PubChem 2781340 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2343407  LogD (pH = 7.4) 3.234341 
Log P 3.234341  Molar Refractivity 46.3864 cm3
Polarizability 18.430775 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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