Name: 4-iodo-2,3-dimethylphenyl isothiocyanate
SMILES:
Cc1c(I)ccc(N=C=S)c1CMolecular Processing
Molecular formula
C9H8INS
Molecular weight
289.14
Exact mass
288.9422
XLogP
3.64
TPSA
12.36
H-bond donors
0
H-bond acceptors
2
Rotatable bonds
1
Heavy atoms
12
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
0.222
Molar refractivity
63.32
Supplementary Information
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