3-methyl-2-[(4-oxothiochromen-3-yl)-phenylmethyl]butanal
C₂₁H₂₀O₂S·336.400 g/mol·CID 15588163
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
336.400g/mol
Exact Mass
336.118401Da
Monoisotopic Mass
336.118401Da
XLogP
4.6
Polar Surface Area
59.4Ų
Complexity
490
Formal Charge
0
H-Bond Donors
0
H-Bond Acceptors
3
Rotatable Bonds
5
Heavy Atoms
24
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 336.4 g/mol
MW ≤ 500
✓ 4.6
LogP ≤ 5
✓ 0
H-bond donors ≤ 5
✓ 3
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C21H20O2S/c1-14(2)17(12-22)20(15-8-4-3-5-9-15)18-13-24-19-11-7-6-10-16(19)21(18)23/h3-14,17,20H,1-2H3
Isomers8 compounds with formula C₂₁H₂₀O₂S
1,2-dimethoxy-4-[phenyl(phenylsulfanyl)methyl]benzene
CID 3697241 · 336.4 g/mol
2-benzylsulfinyl-1,1-diphenylethanol
CID 2765160 · 336.4 g/mol
1-(2-benzylsulfanylethoxy)-4-phenoxybenzene
CID 11002213 · 336.4 g/mol
[3,5-bis(phenylmethoxy)phenyl]methanethiol
CID 11688615 · 336.4 g/mol
4-methoxy-1-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]benzene
CID 138683229 · 336.4 g/mol
4-methoxy-1-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]benzene
CID 138683230 · 336.4 g/mol
propanoate;triphenylsulfanium
CID 22995017 · 336.4 g/mol
1,3,5-trimethyl-2-(4-phenylphenyl)sulfonylbenzene
CID 593018 · 336.4 g/mol