[2-methyl-6-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium

C23H25OS+ — CID 87492565

IUPAC[2-methyl-6-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
SMILESCc1cccc(OC(C)(C)C)c1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C23H25OS/c1-18-12-11-17-21(24-23(2,3)4)22(18)25(19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5-17H,1-4H3/q+1
InChIKeyVEEUSVZLKYDFAW-UHFFFAOYSA-N
MW349.52 g/mol
LogP6.27
Rot. Bonds4

About [2-methyl-6-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium

[2-methyl-6-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium (PubChem CID 87492565) has the molecular formula C23H25OS+ and a molecular weight of 349.52 g/mol. Its IUPAC name is [2-methyl-6-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[2-methyl-6-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
PubChem CID87492565
Molecular FormulaC23H25OS+
Molecular Weight349.52 g/mol
Exact Mass349.16
IUPAC Name[2-methyl-6-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
SMILESCc1cccc(OC(C)(C)C)c1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C23H25OS/c1-18-12-11-17-21(24-23(2,3)4)22(18)25(19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5-17H,1-4H3/q+1
InChIKeyVEEUSVZLKYDFAW-UHFFFAOYSA-N
XLogP6.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium?
The IUPAC name of [2-methyl-6-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium (CID 87492565) is [2-methyl-6-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [2-methyl-6-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [2-methyl-6-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium is Cc1cccc(OC(C)(C)C)c1[S+](c1ccccc1)c1ccccc1.
What is the InChIKey of [2-methyl-6-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium?
The InChIKey is VEEUSVZLKYDFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25OS/c1-18-12-11-17-21(24-23(2,3)4)22(18)25(19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5-17H,1-4H3/q+1.
What are the key properties of [2-methyl-6-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium?
[2-methyl-6-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium has a molecular weight of 349.52 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 87492565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).