C1=CC(=CC(=C1)Br)SCCC#N
Name: 3-(3-bromophenyl)sulfanylpropanenitrile
SMILES: C1=CC(=CC(=C1)Br)SCCC#N

Molecular Processing

Molecular formula
C9H8BrNS
Molecular weight
242.14
Exact mass
240.9561
XLogP
3.45
TPSA
23.79
H-bond donors
0
H-bond acceptors
2
Rotatable bonds
3
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
55.1

Supplementary Information

InChIKey: BQTYBNJWNDKHTH-UHFFFAOYSA-N
Synonyme
SCHEMBL8168991BQTYBNJWNDKHTH-UHFFFAOYSA-N3-[(3-bromophenyl)thio]propionitrileAKOS012098283
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