Home > Compound List > Compound details
884497-34-1 molecular structure
click picture or here to close

4-ethyl-5-methylthiophene-3-carboxylic acid

ChemBase ID: 25739
Molecular Formular: C8H10O2S
Molecular Mass: 170.2288
Monoisotopic Mass: 170.04015056
SMILES and InChIs

SMILES:
c1(c(c(sc1)C)CC)C(=O)O
Canonical SMILES:
CCc1c(C)scc1C(=O)O
InChI:
InChI=1S/C8H10O2S/c1-3-6-5(2)11-4-7(6)8(9)10/h4H,3H2,1-2H3,(H,9,10)
InChIKey:
PLGXACUSGWZNKZ-UHFFFAOYSA-N

Cite this record

CBID:25739 http://www.chembase.cn/molecule-25739.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethyl-5-methylthiophene-3-carboxylic acid
IUPAC Traditional name
4-ethyl-5-methylthiophene-3-carboxylic acid
Synonyms
4-Ethyl-5-methylthiophene-3-carboxylic acid
CAS Number
884497-34-1
MDL Number
MFCD03419845
PubChem SID
160989046
PubChem CID
3427251

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3427251 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3391085  H Acceptors
H Donor LogD (pH = 5.5) 0.86944216 
LogD (pH = 7.4) -0.40239754  Log P 3.0151215 
Molar Refractivity 45.1185 cm3 Polarizability 16.72612 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.226 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

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle