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38205-66-2 molecular structure
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1-(1,3-thiazol-4-yl)ethan-1-one

ChemBase ID: 69145
Molecular Formular: C5H5NOS
Molecular Mass: 127.1643
Monoisotopic Mass: 127.00918479
SMILES and InChIs

SMILES:
C(=O)(C)c1ncsc1
Canonical SMILES:
CC(=O)c1cscn1
InChI:
InChI=1S/C5H5NOS/c1-4(7)5-2-8-3-6-5/h2-3H,1H3
InChIKey:
SUCLFBXGJZQZEH-UHFFFAOYSA-N

Cite this record

CBID:69145 http://www.chembase.cn/molecule-69145.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1,3-thiazol-4-yl)ethan-1-one
IUPAC Traditional name
1-(1,3-thiazol-4-yl)ethanone
Synonyms
1-(4-Thiazolyl)ethanone
1-(1,3-thiazol-4-yl)ethan-1-one
CAS Number
38205-66-2
MDL Number
MFCD03550493
PubChem SID
162034874
PubChem CID
3348031

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3348031 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.483171  H Acceptors
H Donor LogD (pH = 5.5) 0.57552963 
LogD (pH = 7.4) 0.5755363  Log P 0.57553643 
Molar Refractivity 31.2972 cm3 Polarizability 11.907368 Å3
Polar Surface Area 29.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.709 expand Show data source
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
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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