[4-(but-1-en-2-ylperoxymethyl)phenyl]-diphenylsulfanium

C23H23O2S+ — CID 22895712

IUPAC[4-(but-1-en-2-ylperoxymethyl)phenyl]-diphenylsulfanium
SMILESC=C(CC)OOCc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H23O2S/c1-3-19(2)25-24-18-20-14-16-23(17-15-20)26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17H,2-3,18H2,1H3/q+1
InChIKeyALAFNHMMAYMWML-UHFFFAOYSA-N
MW363.50 g/mol
LogP6.15
Rot. Bonds8

About [4-(but-1-en-2-ylperoxymethyl)phenyl]-diphenylsulfanium

[4-(but-1-en-2-ylperoxymethyl)phenyl]-diphenylsulfanium (PubChem CID 22895712) has the molecular formula C23H23O2S+ and a molecular weight of 363.50 g/mol. Its IUPAC name is [4-(but-1-en-2-ylperoxymethyl)phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(but-1-en-2-ylperoxymethyl)phenyl]-diphenylsulfanium
PubChem CID22895712
Molecular FormulaC23H23O2S+
Molecular Weight363.50 g/mol
Exact Mass363.14
IUPAC Name[4-(but-1-en-2-ylperoxymethyl)phenyl]-diphenylsulfanium
SMILESC=C(CC)OOCc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H23O2S/c1-3-19(2)25-24-18-20-14-16-23(17-15-20)26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17H,2-3,18H2,1H3/q+1
InChIKeyALAFNHMMAYMWML-UHFFFAOYSA-N
XLogP6.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

diphenyl-[4-(3-piperidin-1-ylprop-1-en-2-yloxymethyl)phenyl]sulfanium
CID 88575579
[4-[(4-iodophenyl)methoxymethyl]phenyl]-diphenylsulfanium
CID 165155213
bis(4-hydroxyphenyl)-phenylsulfanium
CID 14453763
diphenyl-(4-propoxycarbonylphenyl)sulfanium
CID 164747685
1-but-1-en-2-yloxyethenylbenzene
CID 147866453
bis(4-hexylphenyl)-phenylsulfanium
CID 157117757
[4-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium
CID 159071080
[4-(4-ethylphenyl)sulfanylphenyl]-[4-(4-methylphenyl)sulfanylphenyl]-phenylsulfanium
CID 143787310
1-ethyl-4-(phenylmethoxymethyl)benzene
CID 123410479
(4-fluorophenyl)-diphenylsulfanium;propanoate
CID 159057475
(4-ethylphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium
CID 160790047
benzyl propanoate;hydrochloride
CID 140986165

Frequently Asked Questions

What is the IUPAC name of [4-(but-1-en-2-ylperoxymethyl)phenyl]-diphenylsulfanium?
The IUPAC name of [4-(but-1-en-2-ylperoxymethyl)phenyl]-diphenylsulfanium (CID 22895712) is [4-(but-1-en-2-ylperoxymethyl)phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(but-1-en-2-ylperoxymethyl)phenyl]-diphenylsulfanium?
The canonical SMILES for [4-(but-1-en-2-ylperoxymethyl)phenyl]-diphenylsulfanium is C=C(CC)OOCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-(but-1-en-2-ylperoxymethyl)phenyl]-diphenylsulfanium?
The InChIKey is ALAFNHMMAYMWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23O2S/c1-3-19(2)25-24-18-20-14-16-23(17-15-20)26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17H,2-3,18H2,1H3/q+1.
What are the key properties of [4-(but-1-en-2-ylperoxymethyl)phenyl]-diphenylsulfanium?
[4-(but-1-en-2-ylperoxymethyl)phenyl]-diphenylsulfanium has a molecular weight of 363.50 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(but-1-en-2-ylperoxymethyl)phenyl]-diphenylsulfanium is sourced from PubChem (CID 22895712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).