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6007-77-8 molecular structure
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4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoic acid

ChemBase ID: 234311
Molecular Formular: C10H12O3S
Molecular Mass: 212.26548
Monoisotopic Mass: 212.05071524
SMILES and InChIs

SMILES:
c1(c(sc(c1)C)C)C(=O)CCC(=O)O
Canonical SMILES:
Cc1sc(cc1C(=O)CCC(=O)O)C
InChI:
InChI=1S/C10H12O3S/c1-6-5-8(7(2)14-6)9(11)3-4-10(12)13/h5H,3-4H2,1-2H3,(H,12,13)
InChIKey:
KGHDSIBUTCYURM-UHFFFAOYSA-N

Cite this record

CBID:234311 http://www.chembase.cn/molecule-234311.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoic acid
IUPAC Traditional name
4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoic acid
Synonyms
4-(2,5-dimethylthien-3-yl)-4-oxobutanoic acid
CAS Number
6007-77-8
MDL Number
MFCD05267742
PubChem SID
164290221
PubChem CID
298611

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-09327 external link Add to cart Please log in.
Data Source Data ID
PubChem 298611 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.649498  H Acceptors
H Donor LogD (pH = 5.5) 1.5210061 
LogD (pH = 7.4) -0.25652248  Log P 2.4279196 
Molar Refractivity 54.5725 cm3 Polarizability 20.51878 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
110 - 112°C expand Show data source
Hydrophobicity(logP)
2.029 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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