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2268-79-3 molecular structure
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6-methyl-1,3-benzothiazole-2-thiol

ChemBase ID: 807646
Molecular Formular: C8H7NS2
Molecular Mass: 181.27788
Monoisotopic Mass: 181.00199123
SMILES and InChIs

SMILES:
c12sc(nc1ccc(c2)C)S
Canonical SMILES:
Cc1ccc2c(c1)sc(n2)S
InChI:
InChI=1S/C8H7NS2/c1-5-2-3-6-7(4-5)11-8(10)9-6/h2-4H,1H3,(H,9,10)
InChIKey:
KECHYAFVYLLNCH-UHFFFAOYSA-N

Cite this record

CBID:807646 http://www.chembase.cn/molecule-807646.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methyl-1,3-benzothiazole-2-thiol
IUPAC Traditional name
6-methyl-1,3-benzothiazole-2-thiol
Synonyms
6-METHYL-2-MERCAPTOBENZOTHIAZOLE
CAS Number
2268-79-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O25744 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O25744 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.620122  H Acceptors
H Donor LogD (pH = 5.5) 3.4011557 
LogD (pH = 7.4) 3.209277  Log P 3.4043503 
Molar Refractivity 49.653 cm3 Polarizability 20.462807 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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