SCHEMBL21055994
C₂₁H₂₀O₂S·336.400 g/mol·CID 138683230
IUPAC: 4-methoxy-1-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]benzene
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
336.400g/mol
Exact Mass
336.118401Da
Monoisotopic Mass
336.118401Da
XLogP
5.0
Polar Surface Area
45.5Ų
Complexity
416
Formal Charge
0
H-Bond Donors
0
H-Bond Acceptors
3
Rotatable Bonds
4
Heavy Atoms
24
Stereo Centers
1
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 336.4 g/mol
MW ≤ 500
✓ 5.0
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/c1-15-8-12-18(13-9-15)24(22)21-7-5-4-6-19(21)20-14-17(23-3)11-10-16(20)2/h4-14H,1-3H3/t24-/m0/s1
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
propanoate;triphenylsulfanium
CID 22995017 · 336.4 g/mol
1,3,5-trimethyl-2-(4-phenylphenyl)sulfonylbenzene
CID 593018 · 336.4 g/mol
7-(benzenesulfonyl)nona-7,8-dien-1-ynylbenzene
CID 12046701 · 336.4 g/mol