Name: 2,3-dimethyl-6-nitrophenyl isothiocyanate
SMILES:
Cc1ccc([N+](=O)[O-])c(N=C=S)c1CMolecular Processing
Molecular formula
C9H8N2O2S
Molecular weight
208.24
Exact mass
208.0306
XLogP
2.95
TPSA
55.5
H-bond donors
0
H-bond acceptors
4
Rotatable bonds
2
Heavy atoms
14
Rings
1
Aromatic rings
1
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
5
Covalent units
1
Fraction Csp3
0.222
Molar refractivity
57.26
Supplementary Information
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