10-(4-tert-butyl-3,5-dimethylphenyl)phenoxathiin-10-ium

C₂₄H₂₅OS+ — CID 58445563

About 10-(4-tert-butyl-3,5-dimethylphenyl)phenoxathiin-10-ium

10-(4-tert-butyl-3,5-dimethylphenyl)phenoxathiin-10-ium (PubChem CID 58445563) has the molecular formula C₂₄H₂₅OS+ and a molecular weight of 361.53 g/mol. Its IUPAC name is 10-(4-tert-butyl-3,5-dimethylphenyl)phenoxathiin-10-ium.

Molecular Properties

• Compound Name: 10-(4-tert-butyl-3,5-dimethylphenyl)phenoxathiin-10-ium
• PubChem CID: 58445563
• Molecular Formula: C₂₄H₂₅OS+
• Molecular Weight: 361.53 g/mol
• Exact Mass: 361.16
• IUPAC Name: 10-(4-tert-butyl-3,5-dimethylphenyl)phenoxathiin-10-ium
• SMILES: Cc1cc([S+]2c3ccccc3Oc3ccccc32)cc(C)c1C(C)(C)C
• InChI: InChI=1S/C24H25OS/c1-16-14-18(15-17(2)23(16)24(3,4)5)26-21-12-8-6-10-19(21)25-20-11-7-9-13-22(20)26/h6-15H,1-5H3/q+1
• InChIKey: BLSARIKPSXYDIG-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	361.53
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-(4-tert-butyl-3,5-dimethylphenyl)phenoxathiin-10-ium?

The IUPAC name of 10-(4-tert-butyl-3,5-dimethylphenyl)phenoxathiin-10-ium (CID 58445563) is 10-(4-tert-butyl-3,5-dimethylphenyl)phenoxathiin-10-ium.

What is the SMILES notation for 10-(4-tert-butyl-3,5-dimethylphenyl)phenoxathiin-10-ium?

The canonical SMILES for 10-(4-tert-butyl-3,5-dimethylphenyl)phenoxathiin-10-ium is Cc1cc([S+]2c3ccccc3Oc3ccccc32)cc(C)c1C(C)(C)C.

What is the InChIKey of 10-(4-tert-butyl-3,5-dimethylphenyl)phenoxathiin-10-ium?

The InChIKey is BLSARIKPSXYDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25OS/c1-16-14-18(15-17(2)23(16)24(3,4)5)26-21-12-8-6-10-19(21)25-20-11-7-9-13-22(20)26/h6-15H,1-5H3/q+1.

What are the key properties of 10-(4-tert-butyl-3,5-dimethylphenyl)phenoxathiin-10-ium?

10-(4-tert-butyl-3,5-dimethylphenyl)phenoxathiin-10-ium has a molecular weight of 361.53 g/mol, XLogP of 6.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4-tert-butyl-3,5-dimethylphenyl)phenoxathiin-10-ium is sourced from PubChem (CID 58445563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58445563 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.