2,6-ditert-butyl-4-(4-methoxyphenyl)thiopyrylium iodide

C20H27IOS — CID 45045071

IUPAC2,6-ditert-butyl-4-(4-methoxyphenyl)thiopyrylium iodide
SMILESCOc1ccc(-c2cc(C(C)(C)C)[s+]c(C(C)(C)C)c2)cc1.[I-]
InChIInChI=1S/C20H27OS.HI/c1-19(2,3)17-12-15(13-18(22-17)20(4,5)6)14-8-10-16(21-7)11-9-14;/h8-13H,1-7H3;1H/q+1;/p-1
InChIKeyVGQYVJUKJDAIHF-UHFFFAOYSA-M
MW442.41 g/mol
LogP3.30
Rot. Bonds2

About 2,6-ditert-butyl-4-(4-methoxyphenyl)thiopyrylium iodide

2,6-ditert-butyl-4-(4-methoxyphenyl)thiopyrylium iodide (PubChem CID 45045071) has the molecular formula C20H27IOS and a molecular weight of 442.41 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(4-methoxyphenyl)thiopyrylium iodide.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(4-methoxyphenyl)thiopyrylium iodide
PubChem CID45045071
Molecular FormulaC20H27IOS
Molecular Weight442.41 g/mol
Exact Mass442.08
IUPAC Name2,6-ditert-butyl-4-(4-methoxyphenyl)thiopyrylium iodide
SMILESCOc1ccc(-c2cc(C(C)(C)C)[s+]c(C(C)(C)C)c2)cc1.[I-]
InChIInChI=1S/C20H27OS.HI/c1-19(2,3)17-12-15(13-18(22-17)20(4,5)6)14-8-10-16(21-7)11-9-14;/h8-13H,1-7H3;1H/q+1;/p-1
InChIKeyVGQYVJUKJDAIHF-UHFFFAOYSA-M
XLogP3.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(4-methoxyphenyl)thiopyrylium iodide?
The IUPAC name of 2,6-ditert-butyl-4-(4-methoxyphenyl)thiopyrylium iodide (CID 45045071) is 2,6-ditert-butyl-4-(4-methoxyphenyl)thiopyrylium iodide.
What is the SMILES notation for 2,6-ditert-butyl-4-(4-methoxyphenyl)thiopyrylium iodide?
The canonical SMILES for 2,6-ditert-butyl-4-(4-methoxyphenyl)thiopyrylium iodide is COc1ccc(-c2cc(C(C)(C)C)[s+]c(C(C)(C)C)c2)cc1.[I-].
What is the InChIKey of 2,6-ditert-butyl-4-(4-methoxyphenyl)thiopyrylium iodide?
The InChIKey is VGQYVJUKJDAIHF-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H27OS.HI/c1-19(2,3)17-12-15(13-18(22-17)20(4,5)6)14-8-10-16(21-7)11-9-14;/h8-13H,1-7H3;1H/q+1;/p-1.
What are the key properties of 2,6-ditert-butyl-4-(4-methoxyphenyl)thiopyrylium iodide?
2,6-ditert-butyl-4-(4-methoxyphenyl)thiopyrylium iodide has a molecular weight of 442.41 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(4-methoxyphenyl)thiopyrylium iodide is sourced from PubChem (CID 45045071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).