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1017783-11-7 molecular structure
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2-methyl-2-(thiophen-2-yl)butanoic acid

ChemBase ID: 44770
Molecular Formular: C9H12O2S
Molecular Mass: 184.25538
Monoisotopic Mass: 184.05580062
SMILES and InChIs

SMILES:
C(c1sccc1)(C(=O)O)(CC)C
Canonical SMILES:
CCC(c1cccs1)(C(=O)O)C
InChI:
InChI=1S/C9H12O2S/c1-3-9(2,8(10)11)7-5-4-6-12-7/h4-6H,3H2,1-2H3,(H,10,11)
InChIKey:
YEZDCLXQBCFFHQ-UHFFFAOYSA-N

Cite this record

CBID:44770 http://www.chembase.cn/molecule-44770.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-2-(thiophen-2-yl)butanoic acid
IUPAC Traditional name
2-methyl-2-(thiophen-2-yl)butanoic acid
Synonyms
2-Methyl-2-(2-thienyl)butanoic acid
2-Methyl-2-thien-2-ylbutanoic acid
CAS Number
1017783-11-7
MDL Number
MFCD09865028
PubChem SID
162049533
PubChem CID
43811212

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 43811212 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.8071423  H Acceptors
H Donor LogD (pH = 5.5) 2.295013 
LogD (pH = 7.4) 0.5210326  Log P 3.0674448 
Molar Refractivity 47.932 cm3 Polarizability 18.721571 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
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

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PATENTS

PATENTS

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INTERNET

INTERNET

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