[4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium

C23H21O2S+ — CID 167388470

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

About [4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium

[4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium (PubChem CID 167388470) has the molecular formula C23H21O2S+ and a molecular weight of 361.49 g/mol. Its IUPAC name is [4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium
PubChem CID167388470
Molecular FormulaC23H21O2S+
Molecular Weight361.49 g/mol
Exact Mass361.13
IUPAC Name[4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium
SMILESCC(C)=CC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H21O2S/c1-18(2)17-23(24)25-19-13-15-22(16-14-19)26(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-17H,1-2H3/q+1
InChIKeySBRGMMOHKDEMSP-UHFFFAOYSA-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

[3,5-dimethyl-4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium
CID 171591123
[4-[(E)-2-methylbut-2-enoyl]oxyphenyl]-diphenylsulfanium
CID 167388328
[4-(3-methyl-2-oxobutanoyl)oxyphenyl]-diphenylsulfanium
CID 140635998
[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium
CID 156684160
(4-acetyloxyphenyl)-diphenylsulfanium;diphenyl-[4-[(E)-prop-1-enoxy]phenyl]sulfanium
CID 167628772
[4-[4-(2-methylprop-2-enoyloxy)phenoxy]phenyl]-diphenylsulfanium
CID 154009554
[4-(2-bromo-2-iodopropanoyl)oxyphenyl]-diphenylsulfanium
CID 156683836
bis[4-(2-iodoprop-2-enoyloxy)phenyl]-phenylsulfanium
CID 167388503
[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-(4-hydroxyphenyl)-phenylsulfanium
CID 156684040
[4-(4-bromobutanoyloxy)phenyl]-diphenylsulfanium
CID 156684140
(4-bromophenyl)-[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium
CID 156684251
[4-(4-hydroxyphenyl)sulfonylphenyl] 3-methylbut-2-enoate
CID 141006111

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium?
The IUPAC name of [4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium (CID 167388470) is [4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium?
The canonical SMILES for [4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium is CC(C)=CC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium?
The InChIKey is SBRGMMOHKDEMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21O2S/c1-18(2)17-23(24)25-19-13-15-22(16-14-19)26(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-17H,1-2H3/q+1.
What are the key properties of [4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium?
[4-(3-methylbut-2-enoyloxy)phenyl]-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-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium is sourced from PubChem (CID 167388470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).