[2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-methoxy-diphenyl-λ4-sulfane

C27H34O3S — CID 68547676

IUPAC[2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-methoxy-diphenyl-λ4-sulfane
SMILESCOS(c1ccccc1)(c1ccccc1)c1cc(OC(C)(C)C)ccc1OC(C)(C)C
InChIInChI=1S/C27H34O3S/c1-26(2,3)29-21-18-19-24(30-27(4,5)6)25(20-21)31(28-7,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-20H,1-7H3
InChIKeyWGRVZEHTVKYSMA-UHFFFAOYSA-N
MW438.63 g/mol
LogP7.88
Rot. Bonds6

About [2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-methoxy-diphenyl-λ4-sulfane

[2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-methoxy-diphenyl-λ4-sulfane (PubChem CID 68547676) has the molecular formula C27H34O3S and a molecular weight of 438.63 g/mol. Its IUPAC name is [2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-methoxy-diphenyl-λ4-sulfane.

Molecular Properties

Compound Name[2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-methoxy-diphenyl-λ4-sulfane
PubChem CID68547676
Molecular FormulaC27H34O3S
Molecular Weight438.63 g/mol
Exact Mass438.22
IUPAC Name[2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-methoxy-diphenyl-λ4-sulfane
SMILESCOS(c1ccccc1)(c1ccccc1)c1cc(OC(C)(C)C)ccc1OC(C)(C)C
InChIInChI=1S/C27H34O3S/c1-26(2,3)29-21-18-19-24(30-27(4,5)6)25(20-21)31(28-7,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-20H,1-7H3
InChIKeyWGRVZEHTVKYSMA-UHFFFAOYSA-N
XLogP7.88
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.63
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-methoxy-diphenyl-λ4-sulfane?
The IUPAC name of [2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-methoxy-diphenyl-λ4-sulfane (CID 68547676) is [2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-methoxy-diphenyl-λ4-sulfane.
What is the SMILES notation for [2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-methoxy-diphenyl-λ4-sulfane?
The canonical SMILES for [2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-methoxy-diphenyl-λ4-sulfane is COS(c1ccccc1)(c1ccccc1)c1cc(OC(C)(C)C)ccc1OC(C)(C)C.
What is the InChIKey of [2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-methoxy-diphenyl-λ4-sulfane?
The InChIKey is WGRVZEHTVKYSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O3S/c1-26(2,3)29-21-18-19-24(30-27(4,5)6)25(20-21)31(28-7,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-20H,1-7H3.
What are the key properties of [2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-methoxy-diphenyl-λ4-sulfane?
[2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-methoxy-diphenyl-λ4-sulfane has a molecular weight of 438.63 g/mol, XLogP of 7.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-methoxy-diphenyl-λ4-sulfane is sourced from PubChem (CID 68547676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).