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204513-62-2 molecular structure
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4-bromo-2-(methylsulfanyl)-1,3-thiazole

ChemBase ID: 64152
Molecular Formular: C4H4BrNS2
Molecular Mass: 210.11526
Monoisotopic Mass: 208.89685313
SMILES and InChIs

SMILES:
n1c(scc1Br)SC
Canonical SMILES:
CSc1nc(cs1)Br
InChI:
InChI=1S/C4H4BrNS2/c1-7-4-6-3(5)2-8-4/h2H,1H3
InChIKey:
YGCKEBOZMZSIDW-UHFFFAOYSA-N

Cite this record

CBID:64152 http://www.chembase.cn/molecule-64152.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2-(methylsulfanyl)-1,3-thiazole
IUPAC Traditional name
4-bromo-2-(methylsulfanyl)-1,3-thiazole
Synonyms
4-Bromo-2-(methylsulphanyl)-1,3-thiazole
4-Bromo-2-(methylthio)-1,3-thiazole
4-Bromo-2-(thiomethyl)thiazole
CAS Number
204513-62-2
MDL Number
MFCD07787376
PubChem SID
162029891
PubChem CID
16427094

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16427094 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9187799  LogD (pH = 7.4) 2.9187803 
Log P 2.9187803  Molar Refractivity 41.9636 cm3
Polarizability 16.06568 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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