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387350-44-9 molecular structure
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2-{[4-(trifluoromethyl)pyridin-3-yl]sulfanyl}acetic acid

ChemBase ID: 10167
Molecular Formular: C8H6F3NO2S
Molecular Mass: 237.1989496
Monoisotopic Mass: 237.0071341
SMILES and InChIs

SMILES:
c1cncc(c1C(F)(F)F)SCC(=O)O
Canonical SMILES:
OC(=O)CSc1cnccc1C(F)(F)F
InChI:
InChI=1S/C8H6F3NO2S/c9-8(10,11)5-1-2-12-3-6(5)15-4-7(13)14/h1-3H,4H2,(H,13,14)
InChIKey:
XPBACFWQIBVREX-UHFFFAOYSA-N

Cite this record

CBID:10167 http://www.chembase.cn/molecule-10167.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[4-(trifluoromethyl)pyridin-3-yl]sulfanyl}acetic acid
IUPAC Traditional name
{[4-(trifluoromethyl)pyridin-3-yl]sulfanyl}acetic acid
Synonyms
2-{[4-(Trifluoromethyl)pyridin-3-yl]thio}-acetic acid
2-[4-(Trifluoromethyl)pyridin-3-ylthio]acetic acid
CAS Number
387350-44-9
MDL Number
MFCD01319255
PubChem SID
160973474
PubChem CID
2777774

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2777774 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1653416  H Acceptors
H Donor LogD (pH = 5.5) -0.62122893 
LogD (pH = 7.4) -1.958334  Log P 0.41497585 
Molar Refractivity 48.8659 cm3 Polarizability 18.084673 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
140-143°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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