C1=CC(=CC=C1C2=CC(=C(C=C2)C#N)S)C(F)(F)F
名称: 2-sulfanyl-4-[4-(trifluoromethyl)phenyl]benzonitrile
SMILES: C1=CC(=CC=C1C2=CC(=C(C=C2)C#N)S)C(F)(F)F

Molecular Processing

Molecular formula
C14H8F3NS
Molecular weight
279.29
Exact mass
279.033
XLogP
4.53
TPSA
23.79
H-bond donors
1
H-bond acceptors
2
Rotatable bonds
1
Heavy atoms
19
Rings
2
Aromatic rings
2
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
5
Covalent units
1
Fraction Csp3
0.071
Molar refractivity
68.85

Supplementary Information

InChIKey: PUVUKRGWYUURNX-UHFFFAOYSA-N
同義語
2-mercapto-4-(4-trifluoromethylphenyl)benzonitrileSCHEMBL3480548
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