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80542-50-3 molecular structure
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2-[(2,6-dichloropyridin-4-yl)sulfanyl]acetic acid

ChemBase ID: 10166
Molecular Formular: C7H5Cl2NO2S
Molecular Mass: 238.0911
Monoisotopic Mass: 236.94180477
SMILES and InChIs

SMILES:
c1c(nc(cc1SCC(=O)O)Cl)Cl
Canonical SMILES:
OC(=O)CSc1cc(Cl)nc(c1)Cl
InChI:
InChI=1S/C7H5Cl2NO2S/c8-5-1-4(2-6(9)10-5)13-3-7(11)12/h1-2H,3H2,(H,11,12)
InChIKey:
RMEPHJNBCRKTHN-UHFFFAOYSA-N

Cite this record

CBID:10166 http://www.chembase.cn/molecule-10166.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2,6-dichloropyridin-4-yl)sulfanyl]acetic acid
IUPAC Traditional name
[(2,6-dichloropyridin-4-yl)sulfanyl]acetic acid
Synonyms
2-[(2,6-Dichloropyridin-4-yl)thio]acetic acid
CAS Number
80542-50-3
MDL Number
MFCD01319299
PubChem SID
160973473
PubChem CID
2736091

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736091 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8332255  H Acceptors
H Donor LogD (pH = 5.5) -0.41299716 
LogD (pH = 7.4) -1.2924654  Log P 2.1988835 
Molar Refractivity 54.6244 cm3 Polarizability 20.71387 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
144-146°C expand Show data source
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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