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ZINC02755828,IVK/0008046,AK-968/37166311,Benzaldehyde, 3-(2-furfurylth

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摘 要:ZINC02755828,IVK/0008046,AK-968/37166311,Benzaldehyde, 3-(2-furfurylthiomethyl)-4-methoxy-, 3-(furan-2-ylmethylsulfanylmethyl)-4-methoxybenzaldehyde,Canonical SMILES: COC1=C(C=C(C=C1)C=O)CSCC2=CC=CO2,InChI: InChI=1/C14H14O3S/c1-16-14-5-4-11(8-15)7-12
[Synonyms]
ZINC02755828
IVK/0008046
AK-968/37166311
Benzaldehyde, 3-(2-furfurylthiomethyl)-4-methoxy-

[Structure]
ZINC02755828,IVK/0008046,AK-968/37166311,Benzaldehyde, 3-(2-furfurylth

[ Properties Computed from Structure]
Molecular Weight262.32416 [g/mol]
Molecular FormulaC14H14O3S
XLogP2.5
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count6
Exact Mass262.066365
MonoIsotopic Mass262.066365
Topological Polar Surface Area39.4
Heavy Atom Count18
Formal Charge0
Complexity259
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 3-(furan-2-ylmethylsulfanylmethyl)-4-methoxybenzaldehyde
Canonical SMILES: COC1=C(C=C(C=C1)C=O)CSCC2=CC=CO2
InChI: InChI=1/C14H14O3S/c1-16-14-5-4-11(8-15)7-12(14)9-18-10-13-3-2-6-17-13/
h2-8H,9-10H2,1H3

 
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