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51618-30-5 molecular structure
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6-bromo-2,3-dihydro-1,3-benzothiazole-2-thione

ChemBase ID: 286949
Molecular Formular: C7H4BrNS2
Molecular Mass: 246.14736
Monoisotopic Mass: 244.89685313
SMILES and InChIs

SMILES:
S=c1sc2cc(Br)ccc2[nH]1
Canonical SMILES:
Brc1ccc2c(c1)sc(=S)[nH]2
InChI:
InChI=1S/C7H4BrNS2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
InChIKey:
KNFZKHAWHVYFFI-UHFFFAOYSA-N

Cite this record

CBID:286949 http://www.chembase.cn/molecule-286949.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-2,3-dihydro-1,3-benzothiazole-2-thione
IUPAC Traditional name
6-bromo-3H-1,3-benzothiazole-2-thione
Synonyms
6-Bromobenzo[d]thiazole-2(3H)-thione
CAS Number
51618-30-5
MDL Number
MFCD09880848
PubChem SID
180672480
PubChem CID
11322553

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD108385 Please log in.
Data Source Data ID
PubChem 11322553 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.847814  H Acceptors
H Donor LogD (pH = 5.5) 3.6481347 
LogD (pH = 7.4) 3.6479895  Log P 3.6481366 
Molar Refractivity 58.3212 cm3 Polarizability 21.813253 Å3
Polar Surface Area 12.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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