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1000018-59-6 molecular structure
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2-bromo-5-(diethoxymethyl)-3-methylthiophene

ChemBase ID: 87613
Molecular Formular: C10H15BrO2S
Molecular Mass: 279.1939
Monoisotopic Mass: 277.99761272
SMILES and InChIs

SMILES:
s1c(c(C)cc1C(OCC)OCC)Br
Canonical SMILES:
CCOC(c1cc(c(s1)Br)C)OCC
InChI:
InChI=1S/C10H15BrO2S/c1-4-12-10(13-5-2)8-6-7(3)9(11)14-8/h6,10H,4-5H2,1-3H3
InChIKey:
XIHFWFIXJSZBPH-UHFFFAOYSA-N

Cite this record

CBID:87613 http://www.chembase.cn/molecule-87613.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-5-(diethoxymethyl)-3-methylthiophene
IUPAC Traditional name
2-bromo-5-(diethoxymethyl)-3-methylthiophene
Synonyms
2-Bromo-5-(diethoxymethyl)-3-methylthiophene
CAS Number
1000018-59-6
MDL Number
MFCD06657808
PubChem SID
162074653
PubChem CID
26966719

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 26966719 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.2025924  LogD (pH = 7.4) 4.2025924 
Log P 4.2025924  Molar Refractivity 61.6172 cm3
Polarizability 24.252207 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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