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(Phenylthio)acetic acid

CAS No.:
103-04-8
Catalog Number:
AG003C1W
Molecular Formula:
C8H8O2S
Molecular Weight:
168.2129
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5g
98%
In Stock USA
United States
$19
- +
25g
98%
In Stock USA
United States
$57
- +
100g
98%
In Stock USA
United States
$163
- +
Product Description
Catalog Number:
AG003C1W
Chemical Name:
(Phenylthio)acetic acid
CAS Number:
103-04-8
Molecular Formula:
C8H8O2S
Molecular Weight:
168.2129
MDL Number:
MFCD00004355
IUPAC Name:
2-phenylsulfanylacetic acid
InChI:
InChI=1S/C8H8O2S/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
InChI Key:
MOTOSAGBNXXRRE-UHFFFAOYSA-N
SMILES:
OC(=O)CSc1ccccc1
EC Number:
203-073-9
UNII:
M12342PPGS
NSC Number:
9582
Properties
Complexity:
130  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
168.025g/mol
Formal Charge:
0
Heavy Atom Count:
11  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
168.21g/mol
Monoisotopic Mass:
168.025g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9  
Literature
Title Journal
Density functional theory calculations of structure, FT-IR and Raman spectra of S-phenyl thioacetate. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20111015
Synthesis and stereochemical assignment of (+)-chamuvarinin. Organic letters 20110204
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Discovery and SAR of para-alkylthiophenoxyacetic acids as potent and selective PPARdelta agonists. Bioorganic & medicinal chemistry letters 20090215
Substituted hippurates and hippurate analogs as substrates and inhibitors of peptidylglycine alpha-hydroxylating monooxygenase (PHM). Bioorganic & medicinal chemistry 20081201
Discovery of para-alkylthiophenoxyacetic acids as a novel series of potent and selective PPARdelta agonists. Bioorganic & medicinal chemistry letters 20070715
Hydrolysis of oxo- and thio-esters by human butyrylcholinesterase. Biochimica et biophysica acta 20070101
Reactivity of cyclic sulfamidates towards sulfur-stabilised enolates. Stereocontrolled synthesis of functionalised lactams. Organic & biomolecular chemistry 20060521
Sulfur radical cations. kinetic and product study of the photoinduced fragmentation reactions of (phenylsulfanylalkyl)trimethylsilanes and phenylsulfanylacetic acid radical cations. The Journal of organic chemistry 20060203
Determination of modafinil in plasma and urine by reversed phase high-performance liquid-chromatography. Journal of pharmaceutical and biomedical analysis 20050309
Evaluation of a rapid differentiation test for the Mycobacterium tuberculosis complex by selective inhibition with rho-nitrobenzoic acid and thiophene-2-carboxylic acid hydrazide. The international journal of tuberculosis and lung disease : the official journal of the International Union against Tuberculosis and Lung Disease 20050201
Unexpected Hofmann elimination in the benzophenone-(phenylthio)acetic tetrabutylammonium salt photoredox system. Journal of the American Chemical Society 20030917
Determination of modafinil, modafinil acid and modafinil sulfone in human plasma utilizing liquid-liquid extraction and high-performance liquid chromatography. Journal of chromatography. B, Analytical technologies in the biomedical and life sciences 20020215
Properties