4-(4-bromophenyl)-2,6-ditert-butylthiopyrylium

C19H24BrS+ — CID 4094071

IUPAC4-(4-bromophenyl)-2,6-ditert-butylthiopyrylium
SMILESCC(C)(C)c1cc(-c2ccc(Br)cc2)cc(C(C)(C)C)[s+]1
InChIInChI=1S/C19H24BrS/c1-18(2,3)16-11-14(12-17(21-16)19(4,5)6)13-7-9-15(20)10-8-13/h7-12H,1-6H3/q+1
InChIKeyPFNUCFRVHUJPNO-UHFFFAOYSA-N
MW364.37 g/mol
LogP7.05
Rot. Bonds1

About 4-(4-bromophenyl)-2,6-ditert-butylthiopyrylium

4-(4-bromophenyl)-2,6-ditert-butylthiopyrylium (PubChem CID 4094071) has the molecular formula C19H24BrS+ and a molecular weight of 364.37 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2,6-ditert-butylthiopyrylium.

Molecular Properties

Compound Name4-(4-bromophenyl)-2,6-ditert-butylthiopyrylium
PubChem CID4094071
Molecular FormulaC19H24BrS+
Molecular Weight364.37 g/mol
Exact Mass363.08
IUPAC Name4-(4-bromophenyl)-2,6-ditert-butylthiopyrylium
SMILESCC(C)(C)c1cc(-c2ccc(Br)cc2)cc(C(C)(C)C)[s+]1
InChIInChI=1S/C19H24BrS/c1-18(2,3)16-11-14(12-17(21-16)19(4,5)6)13-7-9-15(20)10-8-13/h7-12H,1-6H3/q+1
InChIKeyPFNUCFRVHUJPNO-UHFFFAOYSA-N
XLogP7.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.37
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2,6-ditert-butylthiopyrylium?
The IUPAC name of 4-(4-bromophenyl)-2,6-ditert-butylthiopyrylium (CID 4094071) is 4-(4-bromophenyl)-2,6-ditert-butylthiopyrylium.
What is the SMILES notation for 4-(4-bromophenyl)-2,6-ditert-butylthiopyrylium?
The canonical SMILES for 4-(4-bromophenyl)-2,6-ditert-butylthiopyrylium is CC(C)(C)c1cc(-c2ccc(Br)cc2)cc(C(C)(C)C)[s+]1.
What is the InChIKey of 4-(4-bromophenyl)-2,6-ditert-butylthiopyrylium?
The InChIKey is PFNUCFRVHUJPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrS/c1-18(2,3)16-11-14(12-17(21-16)19(4,5)6)13-7-9-15(20)10-8-13/h7-12H,1-6H3/q+1.
What are the key properties of 4-(4-bromophenyl)-2,6-ditert-butylthiopyrylium?
4-(4-bromophenyl)-2,6-ditert-butylthiopyrylium has a molecular weight of 364.37 g/mol, XLogP of 7.05, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2,6-ditert-butylthiopyrylium is sourced from PubChem (CID 4094071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).