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20067-15-6 molecular structure
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5-iodo-3-methyl-1,2-thiazole

ChemBase ID: 65302
Molecular Formular: C4H4INS
Molecular Mass: 225.05073
Monoisotopic Mass: 224.91091813
SMILES and InChIs

SMILES:
s1c(cc(n1)C)I
Canonical SMILES:
Cc1nsc(c1)I
InChI:
InChI=1S/C4H4INS/c1-3-2-4(5)7-6-3/h2H,1H3
InChIKey:
BKAZKAKFTYEOIA-UHFFFAOYSA-N

Cite this record

CBID:65302 http://www.chembase.cn/molecule-65302.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-iodo-3-methyl-1,2-thiazole
IUPAC Traditional name
5-iodo-3-methyl-1,2-thiazole
Synonyms
5-Iodo-3-methylisothiazole
CAS Number
20067-15-6
MDL Number
MFCD17012839
PubChem SID
162031041
PubChem CID
22329098

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 22329098 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1688793  LogD (pH = 7.4) 2.1691663 
Log P 2.16917  Molar Refractivity 39.1129 cm3
Polarizability 15.341041 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
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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