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10002-29-6 molecular structure
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2-(pyridin-2-ylsulfanyl)acetic acid

ChemBase ID: 11023
Molecular Formular: C7H7NO2S
Molecular Mass: 169.20098
Monoisotopic Mass: 169.01974947
SMILES and InChIs

SMILES:
C(=O)(CSc1ncccc1)O
Canonical SMILES:
OC(=O)CSc1ccccn1
InChI:
InChI=1S/C7H7NO2S/c9-7(10)5-11-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)
InChIKey:
IGJFLPNTKLFHMW-UHFFFAOYSA-N

Cite this record

CBID:11023 http://www.chembase.cn/molecule-11023.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(pyridin-2-ylsulfanyl)acetic acid
IUPAC Traditional name
(pyridin-2-ylsulfanyl)acetic acid
Synonyms
(Pyridin-2-ylsulfanyl)acetic acid
(pyridin-2-ylthio)acetic acid
CAS Number
10002-29-6
MDL Number
MFCD00276114
PubChem SID
160974330
PubChem CID
654661

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 654661 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6109335  H Acceptors
H Donor LogD (pH = 5.5) -0.86729604 
LogD (pH = 7.4) -2.2322366  Log P 0.32715476 
Molar Refractivity 43.2057 cm3 Polarizability 16.712746 Å3
Polar Surface Area 50.19 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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