[3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonylphenyl]-diphenylsulfanium

C30H25O2S+ — CID 169051330

IUPAC[3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonylphenyl]-diphenylsulfanium
SMILESCC(C)(C#Cc1ccccc1)OC(=O)c1cccc([S+](c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C30H25O2S/c1-30(2,22-21-24-13-6-3-7-14-24)32-29(31)25-15-12-20-28(23-25)33(26-16-8-4-9-17-26)27-18-10-5-11-19-27/h3-20,23H,1-2H3/q+1
InChIKeyXDYYJVYJFBEHGZ-UHFFFAOYSA-N
MW449.60 g/mol
LogP6.77
Rot. Bonds5

About [3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonylphenyl]-diphenylsulfanium

[3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonylphenyl]-diphenylsulfanium (PubChem CID 169051330) has the molecular formula C30H25O2S+ and a molecular weight of 449.60 g/mol. Its IUPAC name is [3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonylphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonylphenyl]-diphenylsulfanium
PubChem CID169051330
Molecular FormulaC30H25O2S+
Molecular Weight449.60 g/mol
Exact Mass449.16
IUPAC Name[3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonylphenyl]-diphenylsulfanium
SMILESCC(C)(C#Cc1ccccc1)OC(=O)c1cccc([S+](c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C30H25O2S/c1-30(2,22-21-24-13-6-3-7-14-24)32-29(31)25-15-12-20-28(23-25)33(26-16-8-4-9-17-26)27-18-10-5-11-19-27/h3-20,23H,1-2H3/q+1
InChIKeyXDYYJVYJFBEHGZ-UHFFFAOYSA-N
XLogP6.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 56.77
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': 'triple_bond', 'substructure': 'N/A'}

Analyze [3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonylphenyl]-diphenylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-methyl-4-[4-(2-phenylethynyl)phenyl]but-3-yn-2-yl] 4-bromobenzoate
CID 122392266
[3-[2-(3,5-difluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium
CID 169017403
[3-[2-(3-fluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium
CID 169017864
(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium
CID 171721849
[3-[2-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium
CID 169017660
bis(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)sulfanium
CID 171721845
[3-(2,3,4,5,6-pentafluorophenoxy)carbonylphenyl]-diphenylsulfanium
CID 171721590
[4-[2-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169051441
[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
CID 164746718
bis[2-methyl-4-(3-methylphenyl)but-3-yn-2-yl] carbonate
CID 175106539
[4-[2-[4-(4-cyanophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
CID 169051204
4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonyloxybenzoic acid
CID 170686155

Frequently Asked Questions

What is the IUPAC name of [3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonylphenyl]-diphenylsulfanium?
The IUPAC name of [3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonylphenyl]-diphenylsulfanium (CID 169051330) is [3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonylphenyl]-diphenylsulfanium.
What is the SMILES notation for [3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonylphenyl]-diphenylsulfanium?
The canonical SMILES for [3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonylphenyl]-diphenylsulfanium is CC(C)(C#Cc1ccccc1)OC(=O)c1cccc([S+](c2ccccc2)c2ccccc2)c1.
What is the InChIKey of [3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonylphenyl]-diphenylsulfanium?
The InChIKey is XDYYJVYJFBEHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25O2S/c1-30(2,22-21-24-13-6-3-7-14-24)32-29(31)25-15-12-20-28(23-25)33(26-16-8-4-9-17-26)27-18-10-5-11-19-27/h3-20,23H,1-2H3/q+1.
What are the key properties of [3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonylphenyl]-diphenylsulfanium?
[3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonylphenyl]-diphenylsulfanium has a molecular weight of 449.60 g/mol, XLogP of 6.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonylphenyl]-diphenylsulfanium is sourced from PubChem (CID 169051330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).