Name: O-[3-(acetylthio)-2-phenylpropanoyl]mandelic acid
SMILES:
CC(=O)SCC(C(=O)OC(=O)C(O)c1ccccc1)c1ccccc1Molecular Processing
Molecular formula
C19H18O5S
Molecular weight
358.42
Exact mass
358.0875
XLogP
2.85
TPSA
80.67
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
6
Heavy atoms
25
Rings
2
Aromatic rings
2
Saturated rings
0
Aliphatic rings
0
Stereo centers
2
Undefined stereo
2
Formal charge
0
Heteroatoms
6
Covalent units
1
Fraction Csp3
0.211
Molar refractivity
94.82
Supplementary Information
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