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55749-30-9 molecular structure
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2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetic acid

ChemBase ID: 11156
Molecular Formular: C8H10N2O2S
Molecular Mass: 198.2422
Monoisotopic Mass: 198.04629857
SMILES and InChIs

SMILES:
c1(nc(cc(n1)C)C)SCC(=O)O
Canonical SMILES:
OC(=O)CSc1nc(C)cc(n1)C
InChI:
InChI=1S/C8H10N2O2S/c1-5-3-6(2)10-8(9-5)13-4-7(11)12/h3H,4H2,1-2H3,(H,11,12)
InChIKey:
ZISGTWODACVVLQ-UHFFFAOYSA-N

Cite this record

CBID:11156 http://www.chembase.cn/molecule-11156.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetic acid
IUPAC Traditional name
[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetic acid
Synonyms
(4,6-Dimethyl-pyrimidin-2-ylsulfanyl)-acetic acid
2-((4,6-dimethylpyrimidin-2-yl)thio)acetic acid
CAS Number
55749-30-9
MDL Number
MFCD00039707
PubChem SID
160974463
PubChem CID
41567

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 41567 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7366207  H Acceptors
H Donor LogD (pH = 5.5) -1.3165858 
LogD (pH = 7.4) -2.617583  Log P -0.09438781 
Molar Refractivity 50.8424 cm3 Polarizability 19.389572 Å3
Polar Surface Area 63.08 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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