名称: ethyl 4-[(7,8-dihydro-8,8-dimethyl-5-benzylthionaphth-3-yl)ethynyl]benzoate
SMILES:
CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(SCc2ccccc2)=CCC3(C)C)cc1Molecular Processing
Molecular formula
C30H28O2S
Molecular weight
452.62
Exact mass
452.181
XLogP
7.22
TPSA
26.3
H-bond donors
0
H-bond acceptors
3
Rotatable bonds
5
Heavy atoms
33
Rings
4
Aromatic rings
3
Saturated rings
0
Aliphatic rings
1
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
3
Covalent units
1
Fraction Csp3
0.233
Molar refractivity
138.18
Supplementary Information
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