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MFCD12088019 molecular structure
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4H,6H,7H-thieno[3,2-c]pyran-2-carboxylic acid

ChemBase ID: 270034
Molecular Formular: C8H8O3S
Molecular Mass: 184.21232
Monoisotopic Mass: 184.01941512
SMILES and InChIs

SMILES:
c1(sc2c(c1)COCC2)C(=O)O
Canonical SMILES:
OC(=O)c1cc2c(s1)CCOC2
InChI:
InChI=1S/C8H8O3S/c9-8(10)7-3-5-4-11-2-1-6(5)12-7/h3H,1-2,4H2,(H,9,10)
InChIKey:
JTAGXSCOVOJESP-UHFFFAOYSA-N

Cite this record

CBID:270034 http://www.chembase.cn/molecule-270034.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4H,6H,7H-thieno[3,2-c]pyran-2-carboxylic acid
IUPAC Traditional name
4H,6H,7H-thieno[3,2-c]pyran-2-carboxylic acid
Synonyms
4H,6H,7H-thieno[3,2-c]pyran-2-carboxylic acid
MDL Number
MFCD12088019
PubChem SID
164325944
PubChem CID
43608930

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-68699 external link Add to cart Please log in.
Data Source Data ID
PubChem 43608930 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3580606  H Acceptors
H Donor LogD (pH = 5.5) -0.5358071 
LogD (pH = 7.4) -1.8213251  Log P 1.5918148 
Molar Refractivity 44.9753 cm3 Polarizability 16.846663 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
148 - 150°C expand Show data source
Hydrophobicity(logP)
1.122 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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