(4-tert-butylphenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium

C25H26IO2S+ — CID 156684240

IUPAC(4-tert-butylphenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium
SMILESCC(I)C(=O)Oc1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C25H26IO2S/c1-18(26)24(27)28-20-12-16-23(17-13-20)29(21-8-6-5-7-9-21)22-14-10-19(11-15-22)25(2,3)4/h5-18H,1-4H3/q+1
InChIKeyIZLFIVKRKQYMID-UHFFFAOYSA-N
MW517.45 g/mol
LogP6.81
Rot. Bonds5

About (4-tert-butylphenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium

(4-tert-butylphenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium (PubChem CID 156684240) has the molecular formula C25H26IO2S+ and a molecular weight of 517.45 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium
PubChem CID156684240
Molecular FormulaC25H26IO2S+
Molecular Weight517.45 g/mol
Exact Mass517.07
IUPAC Name(4-tert-butylphenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium
SMILESCC(I)C(=O)Oc1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C25H26IO2S/c1-18(26)24(27)28-20-12-16-23(17-13-20)29(21-8-6-5-7-9-21)22-14-10-19(11-15-22)25(2,3)4/h5-18H,1-4H3/q+1
InChIKeyIZLFIVKRKQYMID-UHFFFAOYSA-N
XLogP6.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.45
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium
CID 156684160
(3-fluorophenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium
CID 156684258
[4-(2-iodopropanoyloxy)phenyl]-bis(4-propan-2-ylphenyl)sulfanium
CID 156684285
3,3-bis[4-(2-iodopropanoyloxy)phenyl]butanoic acid
CID 154609372
[4-[6-(2-iodopropanoyloxy)hexanoyloxy]phenyl]-diphenylsulfanium
CID 156684099
[4-[1-(2-iodopropanoyloxy)-2-methylpropoxy]phenyl]-diphenylsulfanium
CID 156684199
[4-(2-iodopropanoyloxy)phenyl]-[4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium
CID 156684073
bis(4-tert-butylphenyl)-(4-phenoxyphenyl)sulfanium;[4-(4-tert-butylphenoxy)phenyl]-bis(4-tert-butylphenyl)sulfanium
CID 161258227
[4-(2-bromo-2-iodopropanoyl)oxyphenyl]-diphenylsulfanium
CID 156683836
(4-bromophenyl)-[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium
CID 156684251
[4-(3-methyl-2-oxobutanoyl)oxyphenyl]-diphenylsulfanium
CID 140635998
[4-[2-[2-[2-(2-iodopropanoyloxy)ethoxy]ethoxy]ethoxy]phenyl]-diphenylsulfanium
CID 156683914

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium?
The IUPAC name of (4-tert-butylphenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium (CID 156684240) is (4-tert-butylphenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium.
What is the SMILES notation for (4-tert-butylphenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium?
The canonical SMILES for (4-tert-butylphenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium is CC(I)C(=O)Oc1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium?
The InChIKey is IZLFIVKRKQYMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26IO2S/c1-18(26)24(27)28-20-12-16-23(17-13-20)29(21-8-6-5-7-9-21)22-14-10-19(11-15-22)25(2,3)4/h5-18H,1-4H3/q+1.
What are the key properties of (4-tert-butylphenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium?
(4-tert-butylphenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium has a molecular weight of 517.45 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium is sourced from PubChem (CID 156684240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).