Name: 4-ethyl-1-benzenecarbonyl isothiocyanate
SMILES:
CCc1ccc(C(=O)N=C=S)cc1Molecular Processing
Molecular formula
C10H9NOS
Molecular weight
191.25
Exact mass
191.0405
XLogP
2.49
TPSA
29.43
H-bond donors
0
H-bond acceptors
2
Rotatable bonds
2
Heavy atoms
13
Rings
1
Aromatic rings
1
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
3
Covalent units
1
Fraction Csp3
0.2
Molar refractivity
55.18
Supplementary Information
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