Название: 4-Isothiocyanato-benzoic acid t-butyl ester
SMILES:
CC(C)(C)OC(=O)c1ccc(N=C=S)cc1Molecular Processing
Molecular formula
C12H13NO2S
Molecular weight
235.31
Exact mass
235.0667
XLogP
3.38
TPSA
38.66
H-bond donors
0
H-bond acceptors
4
Rotatable bonds
2
Heavy atoms
16
Rings
1
Aromatic rings
1
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
4
Covalent units
1
Fraction Csp3
0.333
Molar refractivity
66.3
Supplementary Information
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