Home > Compound List > Compound details
1457-93-8 molecular structure
click picture or here to close

5-methyl-2,1,3-benzothiadiazole

ChemBase ID: 43918
Molecular Formular: C7H6N2S
Molecular Mass: 150.20094
Monoisotopic Mass: 150.0251692
SMILES and InChIs

SMILES:
c12c(nsn1)ccc(c2)C
Canonical SMILES:
Cc1ccc2c(c1)nsn2
InChI:
InChI=1S/C7H6N2S/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3
InChIKey:
XDQJAYFCPRWDOL-UHFFFAOYSA-N

Cite this record

CBID:43918 http://www.chembase.cn/molecule-43918.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-2,1,3-benzothiadiazole
IUPAC Traditional name
5-methyl-2,1,3-benzothiadiazole
Synonyms
5-Methyl-2,1,3-benzothiadiazole
CAS Number
1457-93-8
MDL Number
MFCD00173945
PubChem SID
162048681
PubChem CID
2781249

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2781249 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.630296  LogD (pH = 7.4) 2.6302962 
Log P 2.6302962  Molar Refractivity 41.5816 cm3
Polarizability 16.552624 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
31 - 32 °C expand Show data source
31-32°C expand Show data source
Boiling Point
62-64°C expand Show data source
Storage Warning
Harmful expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle