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

C23H25OS+ — CID 87491593

IUPAC[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
SMILESCc1ccc([S+](c2ccccc2)c2ccccc2)c(OC(C)(C)C)c1
InChIInChI=1S/C23H25OS/c1-18-15-16-22(21(17-18)24-23(2,3)4)25(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-17H,1-4H3/q+1
InChIKeyZAJWMFRZOLUWEL-UHFFFAOYSA-N
MW349.52 g/mol
LogP6.27
Rot. Bonds4

About [4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium

[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium (PubChem CID 87491593) has the molecular formula C23H25OS+ and a molecular weight of 349.52 g/mol. Its IUPAC name is [4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
PubChem CID87491593
Molecular FormulaC23H25OS+
Molecular Weight349.52 g/mol
Exact Mass349.16
IUPAC Name[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
SMILESCc1ccc([S+](c2ccccc2)c2ccccc2)c(OC(C)(C)C)c1
InChIInChI=1S/C23H25OS/c1-18-15-16-22(21(17-18)24-23(2,3)4)25(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-17H,1-4H3/q+1
InChIKeyZAJWMFRZOLUWEL-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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Related Compounds

bis(4-fluorophenyl)-phenylsulfanium;(2,4-dimethylphenyl)-diphenylsulfanium;diphenyl-(2,4,6-trimethylphenyl)sulfanium;(4-fluorophenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 161050471
[2-methyl-6-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 87492565
(2-hydroxyphenyl)-diphenylsulfanium;methanol;bis(4-methylbenzenesulfonate);4-methylbenzenesulfonic acid;bis([2-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);chloride;hydrate
CID 159032393
(4-tert-butyl-2-methylphenyl)-(4-tert-butylphenyl)-phenylsulfanium
CID 154007120
2-bromo-4-methyl-1-[(2-methylpropan-2-yl)oxy]benzene
CID 117058856
2-ethoxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]benzene
CID 59637085
phenyl-bis[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium acetate
CID 159841211
[3-methoxy-5-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 87489966
(4-methylphenyl)-diphenylsulfanium bromide
CID 23133059
[4-(4-tert-butylphenoxy)phenyl]-diphenylsulfanium;[4-(4-tert-butylphenoxy)phenyl]-(4-methylphenyl)-phenylsulfanium;[4-(4-methylphenoxy)phenyl]-diphenylsulfanium;[4-(4-methylphenoxy)phenyl]-(4-methylphenyl)-phenylsulfanium;(4-methylphenyl)-(4-phenoxyphenyl)-phenylsulfanium
CID 161018367
hexafluoroarsenic(1-);[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 23133025
5-methyl-2-[(2-methylpropan-2-yl)oxy]benzonitrile
CID 107928120

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium (CID 87491593) is [4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium is Cc1ccc([S+](c2ccccc2)c2ccccc2)c(OC(C)(C)C)c1.
What is the InChIKey of [4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium?
The InChIKey is ZAJWMFRZOLUWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25OS/c1-18-15-16-22(21(17-18)24-23(2,3)4)25(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-17H,1-4H3/q+1.
What are the key properties of [4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium?
[4-methyl-2-[(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 [4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 87491593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).