1-methyl-3-[[4-[[4-[(3-methylphenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]benzene

C28H26O2S2 — CID 146262404

IUPAC1-methyl-3-[[4-[[4-[(3-methylphenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]benzene
SMILESCc1cccc(COc2ccc(SSc3ccc(OCc4cccc(C)c4)cc3)cc2)c1
InChIInChI=1S/C28H26O2S2/c1-21-5-3-7-23(17-21)19-29-25-9-13-27(14-10-25)31-32-28-15-11-26(12-16-28)30-20-24-8-4-6-22(2)18-24/h3-18H,19-20H2,1-2H3
InChIKeyNOZPAMXDQWSLEZ-UHFFFAOYSA-N
MW458.65 g/mol
LogP8.26
Rot. Bonds9

About 1-methyl-3-[[4-[[4-[(3-methylphenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]benzene

1-methyl-3-[[4-[[4-[(3-methylphenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]benzene (PubChem CID 146262404) has the molecular formula C28H26O2S2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 1-methyl-3-[[4-[[4-[(3-methylphenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]benzene.

Molecular Properties

Compound Name1-methyl-3-[[4-[[4-[(3-methylphenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]benzene
PubChem CID146262404
Molecular FormulaC28H26O2S2
Molecular Weight458.65 g/mol
Exact Mass458.14
IUPAC Name1-methyl-3-[[4-[[4-[(3-methylphenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]benzene
SMILESCc1cccc(COc2ccc(SSc3ccc(OCc4cccc(C)c4)cc3)cc2)c1
InChIInChI=1S/C28H26O2S2/c1-21-5-3-7-23(17-21)19-29-25-9-13-27(14-10-25)31-32-28-15-11-26(12-16-28)30-20-24-8-4-6-22(2)18-24/h3-18H,19-20H2,1-2H3
InChIKeyNOZPAMXDQWSLEZ-UHFFFAOYSA-N
XLogP8.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[4-[[4-[(3-methylphenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]benzene?
The IUPAC name of 1-methyl-3-[[4-[[4-[(3-methylphenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]benzene (CID 146262404) is 1-methyl-3-[[4-[[4-[(3-methylphenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]benzene.
What is the SMILES notation for 1-methyl-3-[[4-[[4-[(3-methylphenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]benzene?
The canonical SMILES for 1-methyl-3-[[4-[[4-[(3-methylphenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]benzene is Cc1cccc(COc2ccc(SSc3ccc(OCc4cccc(C)c4)cc3)cc2)c1.
What is the InChIKey of 1-methyl-3-[[4-[[4-[(3-methylphenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]benzene?
The InChIKey is NOZPAMXDQWSLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O2S2/c1-21-5-3-7-23(17-21)19-29-25-9-13-27(14-10-25)31-32-28-15-11-26(12-16-28)30-20-24-8-4-6-22(2)18-24/h3-18H,19-20H2,1-2H3.
What are the key properties of 1-methyl-3-[[4-[[4-[(3-methylphenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]benzene?
1-methyl-3-[[4-[[4-[(3-methylphenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]benzene has a molecular weight of 458.65 g/mol, XLogP of 8.26, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[4-[[4-[(3-methylphenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]benzene is sourced from PubChem (CID 146262404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).