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436086-95-2 molecular structure
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2-[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]acetic acid

ChemBase ID: 11497
Molecular Formular: C11H10O3S
Molecular Mass: 222.2603
Monoisotopic Mass: 222.03506518
SMILES and InChIs

SMILES:
C1(=C(c2sccc2)CCC1=O)CC(=O)O
Canonical SMILES:
OC(=O)CC1=C(CCC1=O)c1cccs1
InChI:
InChI=1S/C11H10O3S/c12-9-4-3-7(8(9)6-11(13)14)10-2-1-5-15-10/h1-2,5H,3-4,6H2,(H,13,14)
InChIKey:
MOYBSXOOZVYRTN-UHFFFAOYSA-N

Cite this record

CBID:11497 http://www.chembase.cn/molecule-11497.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]acetic acid
IUPAC Traditional name
[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]acetic acid
Synonyms
[5-oxo-2-(2-thienyl)cyclopent-1-en-1-yl]acetic acid
(5-Oxo-2-thiophen-2-yl-cyclopent-1-enyl)-acetic acid
CAS Number
436086-95-2
MDL Number
MFCD03269404
PubChem SID
160974804
PubChem CID
686855

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 686855 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.571571  H Acceptors
H Donor LogD (pH = 5.5) 1.0143552 
LogD (pH = 7.4) -0.76012975  Log P 1.9901065 
Molar Refractivity 56.6301 cm3 Polarizability 21.614788 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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