MLS001240977
C₂₁H₂₀O₂S·336.400 g/mol·CID 3697241
IUPAC: 1,2-dimethoxy-4-[phenyl(phenylsulfanyl)methyl]benzene
Also known as: SMR000841248, 1,2-dimethoxy-4-[phenyl(phenylsulfanyl)methyl]benzene, CHEMBL1555117, BDBM74193, cid_3697241 (+1 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
336.400g/mol
Exact Mass
336.118401Da
Monoisotopic Mass
336.118401Da
XLogP
5.6
Polar Surface Area
43.8Ų
Complexity
350
Formal Charge
0
H-Bond Donors
0
H-Bond Acceptors
3
Rotatable Bonds
6
Heavy Atoms
24
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 336.4 g/mol
MW ≤ 500
✗ 5.6
LogP ≤ 5
✓ 0
H-bond donors ≤ 5
✓ 3
H-bond acceptors ≤ 10
1 violation — may still have acceptable bioavailability
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C21H20O2S/c1-22-19-14-13-17(15-20(19)23-2)21(16-9-5-3-6-10-16)24-18-11-7-4-8-12-18/h3-15,21H,1-2H3
Isomers8 compounds with formula C₂₁H₂₀O₂S
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
7-(benzenesulfonyl)nona-7,8-dien-1-ynylbenzene
CID 12046701 · 336.4 g/mol