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21036-67-9 molecular structure
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2-methyl-4-(thiophen-2-yl)-1,3-thiazole

ChemBase ID: 78613
Molecular Formular: C8H7NS2
Molecular Mass: 181.27788
Monoisotopic Mass: 181.00199123
SMILES and InChIs

SMILES:
n1c(C)scc1c1cccs1
Canonical SMILES:
Cc1scc(n1)c1cccs1
InChI:
InChI=1S/C8H7NS2/c1-6-9-7(5-11-6)8-3-2-4-10-8/h2-5H,1H3
InChIKey:
HILMKDNBZMYHDJ-UHFFFAOYSA-N

Cite this record

CBID:78613 http://www.chembase.cn/molecule-78613.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-4-(thiophen-2-yl)-1,3-thiazole
IUPAC Traditional name
2-methyl-4-(thiophen-2-yl)-1,3-thiazole
Synonyms
2-methyl-4-(2-thienyl)-1,3-thiazole
2-Methyl-4-(2-thienyl)thiazole
CAS Number
21036-67-9
MDL Number
MFCD01116539
PubChem SID
162043376
PubChem CID
735733

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 735733 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5650833  LogD (pH = 7.4) 2.565324 
Log P 2.5653272  Molar Refractivity 47.3612 cm3
Polarizability 19.47435 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
61-63°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
90% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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