1,2-dimethoxy-4-[phenyl(phenylsulfanyl)methyl]benzene

C21H20O2S — CID 3697241

IUPAC1,2-dimethoxy-4-[phenyl(phenylsulfanyl)methyl]benzene
SMILESCOc1ccc(C(Sc2ccccc2)c2ccccc2)cc1OC
InChIInChI=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
InChIKeyOSUIROULOJVBBO-UHFFFAOYSA-N
MW336.46 g/mol
LogP5.59
Rot. Bonds6

About 1,2-dimethoxy-4-[phenyl(phenylsulfanyl)methyl]benzene

1,2-dimethoxy-4-[phenyl(phenylsulfanyl)methyl]benzene (PubChem CID 3697241) has the molecular formula C21H20O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is 1,2-dimethoxy-4-[phenyl(phenylsulfanyl)methyl]benzene.

Molecular Properties

Compound Name1,2-dimethoxy-4-[phenyl(phenylsulfanyl)methyl]benzene
PubChem CID3697241
Molecular FormulaC21H20O2S
Molecular Weight336.46 g/mol
Exact Mass336.12
IUPAC Name1,2-dimethoxy-4-[phenyl(phenylsulfanyl)methyl]benzene
SMILESCOc1ccc(C(Sc2ccccc2)c2ccccc2)cc1OC
InChIInChI=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
InChIKeyOSUIROULOJVBBO-UHFFFAOYSA-N
XLogP5.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.46
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxy-4-[phenyl(phenylsulfanyl)methyl]benzene?
The IUPAC name of 1,2-dimethoxy-4-[phenyl(phenylsulfanyl)methyl]benzene (CID 3697241) is 1,2-dimethoxy-4-[phenyl(phenylsulfanyl)methyl]benzene.
What is the SMILES notation for 1,2-dimethoxy-4-[phenyl(phenylsulfanyl)methyl]benzene?
The canonical SMILES for 1,2-dimethoxy-4-[phenyl(phenylsulfanyl)methyl]benzene is COc1ccc(C(Sc2ccccc2)c2ccccc2)cc1OC.
What is the InChIKey of 1,2-dimethoxy-4-[phenyl(phenylsulfanyl)methyl]benzene?
The InChIKey is OSUIROULOJVBBO-UHFFFAOYSA-N. The full InChI is 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.
What are the key properties of 1,2-dimethoxy-4-[phenyl(phenylsulfanyl)methyl]benzene?
1,2-dimethoxy-4-[phenyl(phenylsulfanyl)methyl]benzene has a molecular weight of 336.46 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-4-[phenyl(phenylsulfanyl)methyl]benzene is sourced from PubChem (CID 3697241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).