Name: α-(3-chloropropyl)-3,4-dimethoxy-α-[(4-methylphenyl)thio]benzeneacetonitrile
SMILES:
COc1ccc(C(C#N)(CCCCl)Sc2ccc(C)cc2)cc1OCMolecular Processing
Molecular formula
C20H22ClNO2S
Molecular weight
375.92
Exact mass
375.106
XLogP
5.54
TPSA
42.25
H-bond donors
0
H-bond acceptors
4
Rotatable bonds
8
Heavy atoms
25
Rings
2
Aromatic rings
2
Saturated rings
0
Aliphatic rings
0
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
5
Covalent units
1
Fraction Csp3
0.35
Molar refractivity
103.83
Supplementary Information
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