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51618-29-2 molecular structure
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6-chloro-1,3-benzothiazole-2-thiol

ChemBase ID: 816160
Molecular Formular: C7H4ClNS2
Molecular Mass: 201.69636
Monoisotopic Mass: 200.94736881
SMILES and InChIs

SMILES:
c12sc(nc1ccc(c2)Cl)S
Canonical SMILES:
Clc1ccc2c(c1)sc(n2)S
InChI:
InChI=1S/C7H4ClNS2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
InChIKey:
CLHLOHAQAADLRA-UHFFFAOYSA-N

Cite this record

CBID:816160 http://www.chembase.cn/molecule-816160.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-1,3-benzothiazole-2-thiol
IUPAC Traditional name
6-chloro-1,3-benzothiazole-2-thiol
Synonyms
6-CHLORO-2-MERCAPTOBENZOTHIAZOLE
CAS Number
51618-29-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O39990 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O39990 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.8298235  H Acceptors
H Donor LogD (pH = 5.5) 3.4758532 
LogD (pH = 7.4) 2.877956  Log P 3.4949737 
Molar Refractivity 49.4166 cm3 Polarizability 20.559061 Å3
Polar Surface Area 12.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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