1-benzyl-3-(3-benzyl-2-methoxyphenyl)sulfanyl-2-methoxybenzene

C28H26O2S — CID 141139496

IUPAC1-benzyl-3-(3-benzyl-2-methoxyphenyl)sulfanyl-2-methoxybenzene
SMILESCOc1c(Cc2ccccc2)cccc1Sc1cccc(Cc2ccccc2)c1OC
InChIInChI=1S/C28H26O2S/c1-29-27-23(19-21-11-5-3-6-12-21)15-9-17-25(27)31-26-18-10-16-24(28(26)30-2)20-22-13-7-4-8-14-22/h3-18H,19-20H2,1-2H3
InChIKeyXJYRYOHTTDEYFA-UHFFFAOYSA-N
MW426.58 g/mol
LogP7.04
Rot. Bonds8

About 1-benzyl-3-(3-benzyl-2-methoxyphenyl)sulfanyl-2-methoxybenzene

1-benzyl-3-(3-benzyl-2-methoxyphenyl)sulfanyl-2-methoxybenzene (PubChem CID 141139496) has the molecular formula C28H26O2S and a molecular weight of 426.58 g/mol. Its IUPAC name is 1-benzyl-3-(3-benzyl-2-methoxyphenyl)sulfanyl-2-methoxybenzene.

Molecular Properties

Compound Name1-benzyl-3-(3-benzyl-2-methoxyphenyl)sulfanyl-2-methoxybenzene
PubChem CID141139496
Molecular FormulaC28H26O2S
Molecular Weight426.58 g/mol
Exact Mass426.17
IUPAC Name1-benzyl-3-(3-benzyl-2-methoxyphenyl)sulfanyl-2-methoxybenzene
SMILESCOc1c(Cc2ccccc2)cccc1Sc1cccc(Cc2ccccc2)c1OC
InChIInChI=1S/C28H26O2S/c1-29-27-23(19-21-11-5-3-6-12-21)15-9-17-25(27)31-26-18-10-16-24(28(26)30-2)20-22-13-7-4-8-14-22/h3-18H,19-20H2,1-2H3
InChIKeyXJYRYOHTTDEYFA-UHFFFAOYSA-N
XLogP7.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.58
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-benzyl-2-iodo-3-phenylsulfanylbenzene
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2-benzyl-N-(2-methoxyphenyl)aniline
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-benzyl-2-methoxyphenyl)sulfanyl-2-methoxybenzene?
The IUPAC name of 1-benzyl-3-(3-benzyl-2-methoxyphenyl)sulfanyl-2-methoxybenzene (CID 141139496) is 1-benzyl-3-(3-benzyl-2-methoxyphenyl)sulfanyl-2-methoxybenzene.
What is the SMILES notation for 1-benzyl-3-(3-benzyl-2-methoxyphenyl)sulfanyl-2-methoxybenzene?
The canonical SMILES for 1-benzyl-3-(3-benzyl-2-methoxyphenyl)sulfanyl-2-methoxybenzene is COc1c(Cc2ccccc2)cccc1Sc1cccc(Cc2ccccc2)c1OC.
What is the InChIKey of 1-benzyl-3-(3-benzyl-2-methoxyphenyl)sulfanyl-2-methoxybenzene?
The InChIKey is XJYRYOHTTDEYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O2S/c1-29-27-23(19-21-11-5-3-6-12-21)15-9-17-25(27)31-26-18-10-16-24(28(26)30-2)20-22-13-7-4-8-14-22/h3-18H,19-20H2,1-2H3.
What are the key properties of 1-benzyl-3-(3-benzyl-2-methoxyphenyl)sulfanyl-2-methoxybenzene?
1-benzyl-3-(3-benzyl-2-methoxyphenyl)sulfanyl-2-methoxybenzene has a molecular weight of 426.58 g/mol, XLogP of 7.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-benzyl-2-methoxyphenyl)sulfanyl-2-methoxybenzene is sourced from PubChem (CID 141139496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).