1-(phenylsulfanylmethyl)-2-[[2-(phenylsulfanylmethyl)phenyl]methoxymethyl]benzene

C28H26OS2 — CID 67420046

IUPAC1-(phenylsulfanylmethyl)-2-[[2-(phenylsulfanylmethyl)phenyl]methoxymethyl]benzene
SMILESc1ccc(SCc2ccccc2COCc2ccccc2CSc2ccccc2)cc1
InChIInChI=1S/C28H26OS2/c1-3-15-27(16-4-1)30-21-25-13-9-7-11-23(25)19-29-20-24-12-8-10-14-26(24)22-31-28-17-5-2-6-18-28/h1-18H,19-22H2
InChIKeyVDRQPVVJTFTSRA-UHFFFAOYSA-N
MW442.65 g/mol
LogP7.99
Rot. Bonds10

About 1-(phenylsulfanylmethyl)-2-[[2-(phenylsulfanylmethyl)phenyl]methoxymethyl]benzene

1-(phenylsulfanylmethyl)-2-[[2-(phenylsulfanylmethyl)phenyl]methoxymethyl]benzene (PubChem CID 67420046) has the molecular formula C28H26OS2 and a molecular weight of 442.65 g/mol. Its IUPAC name is 1-(phenylsulfanylmethyl)-2-[[2-(phenylsulfanylmethyl)phenyl]methoxymethyl]benzene.

Molecular Properties

Compound Name1-(phenylsulfanylmethyl)-2-[[2-(phenylsulfanylmethyl)phenyl]methoxymethyl]benzene
PubChem CID67420046
Molecular FormulaC28H26OS2
Molecular Weight442.65 g/mol
Exact Mass442.14
IUPAC Name1-(phenylsulfanylmethyl)-2-[[2-(phenylsulfanylmethyl)phenyl]methoxymethyl]benzene
SMILESc1ccc(SCc2ccccc2COCc2ccccc2CSc2ccccc2)cc1
InChIInChI=1S/C28H26OS2/c1-3-15-27(16-4-1)30-21-25-13-9-7-11-23(25)19-29-20-24-12-8-10-14-26(24)22-31-28-17-5-2-6-18-28/h1-18H,19-22H2
InChIKeyVDRQPVVJTFTSRA-UHFFFAOYSA-N
XLogP7.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.65
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(phenylsulfanylmethyl)-2-[[2-(phenylsulfanylmethyl)phenyl]methoxymethyl]benzene?
The IUPAC name of 1-(phenylsulfanylmethyl)-2-[[2-(phenylsulfanylmethyl)phenyl]methoxymethyl]benzene (CID 67420046) is 1-(phenylsulfanylmethyl)-2-[[2-(phenylsulfanylmethyl)phenyl]methoxymethyl]benzene.
What is the SMILES notation for 1-(phenylsulfanylmethyl)-2-[[2-(phenylsulfanylmethyl)phenyl]methoxymethyl]benzene?
The canonical SMILES for 1-(phenylsulfanylmethyl)-2-[[2-(phenylsulfanylmethyl)phenyl]methoxymethyl]benzene is c1ccc(SCc2ccccc2COCc2ccccc2CSc2ccccc2)cc1.
What is the InChIKey of 1-(phenylsulfanylmethyl)-2-[[2-(phenylsulfanylmethyl)phenyl]methoxymethyl]benzene?
The InChIKey is VDRQPVVJTFTSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26OS2/c1-3-15-27(16-4-1)30-21-25-13-9-7-11-23(25)19-29-20-24-12-8-10-14-26(24)22-31-28-17-5-2-6-18-28/h1-18H,19-22H2.
What are the key properties of 1-(phenylsulfanylmethyl)-2-[[2-(phenylsulfanylmethyl)phenyl]methoxymethyl]benzene?
1-(phenylsulfanylmethyl)-2-[[2-(phenylsulfanylmethyl)phenyl]methoxymethyl]benzene has a molecular weight of 442.65 g/mol, XLogP of 7.99, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(phenylsulfanylmethyl)-2-[[2-(phenylsulfanylmethyl)phenyl]methoxymethyl]benzene is sourced from PubChem (CID 67420046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).