CCC1=CC=C(C=C1)C2=CC(SC3=C2C=C(C=C3)C#CC4=CC=C(C=C4)C(=O)OCC)(C)C
名称: ethyl 4-[2-[4-(4-ethylphenyl)-2,2-dimethylthiochromen-6-yl]ethynyl]benzoate
SMILES: CCC1=CC=C(C=C1)C2=CC(SC3=C2C=C(C=C3)C#CC4=CC=C(C=C4)C(=O)OCC)(C)C

Molecular Processing

Molecular formula
C30H28O2S
Molecular weight
452.62
Exact mass
452.181
XLogP
7.14
TPSA
26.3
H-bond donors
0
H-bond acceptors
3
Rotatable bonds
4
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
137.66

Supplementary Information

InChIKey: YCGIBQQQANUABI-UHFFFAOYSA-N
同義語
SCHEMBL1140748YCGIBQQQANUABI-UHFFFAOYSA-NEthyl 4-[[4-(4-ethylphenyl)-2,2-dimethyl-(2H)-thiochromen-6-yl]-ethynyl]-benzoateethyl 4-[[4-(4-ethylphenyl)-2,2-dimethyl-(2h)-thiochromen-6-yl]ethynyl]-benzoateethyl 4[[4-(4-ethylphenyl)-2,2-dimethyl-[2H]-thiochromen-6-yl]-ethynyl]benzoate
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