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871673-30-2 molecular structure
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1-(5-amino-3-methyl-1,2-thiazol-4-yl)ethan-1-one

ChemBase ID: 250645
Molecular Formular: C6H8N2OS
Molecular Mass: 156.20552
Monoisotopic Mass: 156.03573389
SMILES and InChIs

SMILES:
c1(c(snc1C)N)C(=O)C
Canonical SMILES:
CC(=O)c1c(N)snc1C
InChI:
InChI=1S/C6H8N2OS/c1-3-5(4(2)9)6(7)10-8-3/h7H2,1-2H3
InChIKey:
ZRTVPUDCMVBHEL-UHFFFAOYSA-N

Cite this record

CBID:250645 http://www.chembase.cn/molecule-250645.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5-amino-3-methyl-1,2-thiazol-4-yl)ethan-1-one
IUPAC Traditional name
1-(5-amino-3-methyl-1,2-thiazol-4-yl)ethanone
Synonyms
1-(5-amino-3-methyl-4-isothiazolyl)ethanone
1-(5-amino-3-methylisothiazol-4-yl)ethanone
CAS Number
871673-30-2
MDL Number
MFCD07355844
PubChem SID
164306555
PubChem CID
7131313

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7131313 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.025137  H Acceptors
H Donor LogD (pH = 5.5) 0.60395855 
LogD (pH = 7.4) 0.61875504  Log P 0.61894697 
Molar Refractivity 40.8536 cm3 Polarizability 14.815849 Å3
Polar Surface Area 55.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
183 - 185°C expand Show data source
Hydrophobicity(logP)
1.094 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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