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109029-21-2 molecular structure
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4-isothiocyanato-2,1,3-benzothiadiazole

ChemBase ID: 80555
Molecular Formular: C7H3N3S2
Molecular Mass: 193.24882
Monoisotopic Mass: 192.97683911
SMILES and InChIs

SMILES:
s1nc2c(n1)cccc2N=C=S
Canonical SMILES:
S=C=Nc1cccc2c1nsn2
InChI:
InChI=1S/C7H3N3S2/c11-4-8-5-2-1-3-6-7(5)10-12-9-6/h1-3H
InChIKey:
JMBKFBYZSWMIOI-UHFFFAOYSA-N

Cite this record

CBID:80555 http://www.chembase.cn/molecule-80555.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-isothiocyanato-2,1,3-benzothiadiazole
IUPAC Traditional name
4-isothiocyanato-2,1,3-benzothiadiazole
Synonyms
2,1,3-Benzothiadiazol-4-yl isothiocyanate
CAS Number
109029-21-2
MDL Number
MFCD02681991
PubChem SID
162067675
PubChem CID
2776285

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR23121 external link Add to cart Please log in.
Data Source Data ID
PubChem 2776285 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1387  LogD (pH = 7.4) 3.1387 
Log P 3.1387  Molar Refractivity 53.6033 cm3
Polarizability 20.493364 Å3 Polar Surface Area 38.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
83-85°C expand Show data source
Storage Warning
Harmful expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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