[4-[(E)-2-methylbut-2-enoyl]oxyphenyl]-diphenylsulfanium

C23H21O2S+ — CID 167388328

IUPAC[4-[(E)-2-methylbut-2-enoyl]oxyphenyl]-diphenylsulfanium
SMILESC/C=C(\C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H21O2S/c1-3-18(2)23(24)25-19-14-16-22(17-15-19)26(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h3-17H,1-2H3/q+1/b18-3+
InChIKeyHJZGRWIZIOAGCL-JFQJCAQQSA-N
MW361.49 g/mol
LogP5.65
Rot. Bonds5

About [4-[(E)-2-methylbut-2-enoyl]oxyphenyl]-diphenylsulfanium

[4-[(E)-2-methylbut-2-enoyl]oxyphenyl]-diphenylsulfanium (PubChem CID 167388328) has the molecular formula C23H21O2S+ and a molecular weight of 361.49 g/mol. Its IUPAC name is [4-[(E)-2-methylbut-2-enoyl]oxyphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[(E)-2-methylbut-2-enoyl]oxyphenyl]-diphenylsulfanium
PubChem CID167388328
Molecular FormulaC23H21O2S+
Molecular Weight361.49 g/mol
Exact Mass361.13
IUPAC Name[4-[(E)-2-methylbut-2-enoyl]oxyphenyl]-diphenylsulfanium
SMILESC/C=C(\C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H21O2S/c1-3-18(2)23(24)25-19-14-16-22(17-15-19)26(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h3-17H,1-2H3/q+1/b18-3+
InChIKeyHJZGRWIZIOAGCL-JFQJCAQQSA-N
XLogP5.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-2-methylbut-2-enoyl]oxyphenyl] (E)-2-methylbut-2-enoate
CID 73426848
[4-(3-methyl-2-oxobutanoyl)oxyphenyl]-diphenylsulfanium
CID 140635998
(4-acetyloxyphenyl)-diphenylsulfanium;diphenyl-[4-[(E)-prop-1-enoxy]phenyl]sulfanium
CID 167628772
[4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium
CID 167388470
[4-[4-(2-methylprop-2-enoyloxy)phenoxy]phenyl]-diphenylsulfanium
CID 154009554
bis[4-(2-iodoprop-2-enoyloxy)phenyl]-phenylsulfanium
CID 167388503
[4-(2-bromo-2-iodopropanoyl)oxyphenyl]-diphenylsulfanium
CID 156683836
[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-(4-hydroxyphenyl)-phenylsulfanium
CID 156684040
[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;methyl sulfate
CID 175695890
phenoxycarbonyl 2-methylbut-2-enoate
CID 175490227
phenyl 2-methyl-4-phenylbut-2-enoate
CID 174690725
[4-(4-bromobutanoyloxy)phenyl]-diphenylsulfanium
CID 156684140

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-methylbut-2-enoyl]oxyphenyl]-diphenylsulfanium?
The IUPAC name of [4-[(E)-2-methylbut-2-enoyl]oxyphenyl]-diphenylsulfanium (CID 167388328) is [4-[(E)-2-methylbut-2-enoyl]oxyphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[(E)-2-methylbut-2-enoyl]oxyphenyl]-diphenylsulfanium?
The canonical SMILES for [4-[(E)-2-methylbut-2-enoyl]oxyphenyl]-diphenylsulfanium is C/C=C(\C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-[(E)-2-methylbut-2-enoyl]oxyphenyl]-diphenylsulfanium?
The InChIKey is HJZGRWIZIOAGCL-JFQJCAQQSA-N. The full InChI is InChI=1S/C23H21O2S/c1-3-18(2)23(24)25-19-14-16-22(17-15-19)26(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h3-17H,1-2H3/q+1/b18-3+.
What are the key properties of [4-[(E)-2-methylbut-2-enoyl]oxyphenyl]-diphenylsulfanium?
[4-[(E)-2-methylbut-2-enoyl]oxyphenyl]-diphenylsulfanium has a molecular weight of 361.49 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-methylbut-2-enoyl]oxyphenyl]-diphenylsulfanium is sourced from PubChem (CID 167388328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).