CCC1=C(C=C(S1)C2=CC=C(C=C2)Cl)C3C(=O)C=CC3=O
이름: 2-[5-(4-chlorophenyl)-2-ethylthiophen-3-yl]cyclopent-4-ene-1,3-dione
SMILES: CCC1=C(C=C(S1)C2=CC=C(C=C2)Cl)C3C(=O)C=CC3=O

Molecular Processing

Molecular formula
C17H13ClO2S
Molecular weight
316.81
Exact mass
316.0325
XLogP
4.42
TPSA
34.14
H-bond donors
0
H-bond acceptors
3
Rotatable bonds
3
Heavy atoms
21
Rings
3
Aromatic rings
2
Saturated rings
0
Aliphatic rings
1
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
4
Covalent units
1
Fraction Csp3
0.176
Molar refractivity
86.04

Supplementary Information

InChIKey: JMLDWOARCLSLSI-UHFFFAOYSA-N
동의어
SCHEMBL3250755JMLDWOARCLSLSI-UHFFFAOYSA-N2-[5-(4-chloro-phenyl)-2-ethyl-thiophen-3-yl]-cyclopent-4-ene-1,3-dione
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