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836-12-4 | 2-[4-Hydroxy-6-(trifluoromethyl);-2-pyrimidinylthio]acetic Acid
CAS No: 836-12-4 Catalog No: AG004YVM MDL No:MFCD00665841
Product Description
Catalog Number:
AG004YVM
Chemical Name:
2-[4-Hydroxy-6-(trifluoromethyl);-2-pyrimidinylthio]acetic Acid
CAS Number:
836-12-4
Molecular Formula:
C7H5F3N2O3S
Molecular Weight:
254.1864
MDL Number:
MFCD00665841
IUPAC Name:
2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetic acid
InChI:
InChI=1S/C7H5F3N2O3S/c8-7(9,10)3-1-4(13)12-6(11-3)16-2-5(14)15/h1H,2H2,(H,14,15)(H,11,12,13)
InChI Key:
WIYYPOWHFQWKAF-UHFFFAOYSA-N
SMILES:
OC(=O)CSc1nc(O)cc(n1)C(F)(F)F
Properties
Complexity:
389
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
253.997g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
254.183g/mol
Monoisotopic Mass:
253.997g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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