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108343-10-8 molecular structure
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3-(2H3)methylthiophene

ChemBase ID: 174366
Molecular Formular: C5H6S
Molecular Mass: 98.16614
Monoisotopic Mass: 98.01902119
SMILES and InChIs

SMILES:
c1cscc1C
Canonical SMILES:
Cc1cscc1
InChI:
InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3
InChIKey:
QENGPZGAWFQWCZ-UHFFFAOYSA-N

Cite this record

CBID:174366 http://www.chembase.cn/molecule-174366.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2H3)methylthiophene
IUPAC Traditional name
3-(2H3)methylthiophene
Synonyms
3-(Methyl-d3)-thiophene
3-Thiotolene-d3
NSC 65439-d3
3-Methylthiophene-d3
CAS Number
108343-10-8
PubChem SID
164230276
PubChem CID
12204654

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M330769 external link Add to cart
PubChem 12204654 external link
Data Source Data ID Price
TRC
M330769 external link Add to cart Please log in.
Data Source Data ID
PubChem 12204654 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2671092  LogD (pH = 7.4) 2.2671092 
Log P 2.2671092  Molar Refractivity 28.205 cm3
Polarizability 10.815453 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Colourless Liquid expand Show data source
Boiling Point
115°C @1.1 torr expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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