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20873-58-9 molecular structure
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5-(methylsulfanyl)thiophene-2-carboxylic acid

ChemBase ID: 86084
Molecular Formular: C6H6O2S2
Molecular Mass: 174.24064
Monoisotopic Mass: 173.98092143
SMILES and InChIs

SMILES:
s1c(ccc1SC)C(=O)O
Canonical SMILES:
CSc1ccc(s1)C(=O)O
InChI:
InChI=1S/C6H6O2S2/c1-9-5-3-2-4(10-5)6(7)8/h2-3H,1H3,(H,7,8)
InChIKey:
FWFWUSLBIIIIEN-UHFFFAOYSA-N

Cite this record

CBID:86084 http://www.chembase.cn/molecule-86084.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(methylsulfanyl)thiophene-2-carboxylic acid
IUPAC Traditional name
5-(methylsulfanyl)thiophene-2-carboxylic acid
Synonyms
5-(Methylsulphanyl)thiophene-2-carboxylic acid
5-(Methylthio)thiophene-2-carboxylic acid
CAS Number
20873-58-9
MDL Number
MFCD00173742
PubChem SID
162073200
PubChem CID
714372

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 714372 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.34413  H Acceptors
H Donor LogD (pH = 5.5) 0.19702575 
LogD (pH = 7.4) -1.0784498  Log P 2.3379233 
Molar Refractivity 42.1229 cm3 Polarizability 16.300587 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)
Melting Point
98-103°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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