(4-tert-butyl-2,6-dimethylphenyl)-bis(4-methylphenyl)sulfanium

C26H31S+ — CID 58658264

IUPAC(4-tert-butyl-2,6-dimethylphenyl)-bis(4-methylphenyl)sulfanium
SMILESCc1ccc([S+](c2ccc(C)cc2)c2c(C)cc(C(C)(C)C)cc2C)cc1
InChIInChI=1S/C26H31S/c1-18-8-12-23(13-9-18)27(24-14-10-19(2)11-15-24)25-20(3)16-22(17-21(25)4)26(5,6)7/h8-17H,1-7H3/q+1
InChIKeyUTIGNRFKEHBFID-UHFFFAOYSA-N
MW375.60 g/mol
LogP7.31
Rot. Bonds3

About (4-tert-butyl-2,6-dimethylphenyl)-bis(4-methylphenyl)sulfanium

(4-tert-butyl-2,6-dimethylphenyl)-bis(4-methylphenyl)sulfanium (PubChem CID 58658264) has the molecular formula C26H31S+ and a molecular weight of 375.60 g/mol. Its IUPAC name is (4-tert-butyl-2,6-dimethylphenyl)-bis(4-methylphenyl)sulfanium.

Molecular Properties

Compound Name(4-tert-butyl-2,6-dimethylphenyl)-bis(4-methylphenyl)sulfanium
PubChem CID58658264
Molecular FormulaC26H31S+
Molecular Weight375.60 g/mol
Exact Mass375.21
IUPAC Name(4-tert-butyl-2,6-dimethylphenyl)-bis(4-methylphenyl)sulfanium
SMILESCc1ccc([S+](c2ccc(C)cc2)c2c(C)cc(C(C)(C)C)cc2C)cc1
InChIInChI=1S/C26H31S/c1-18-8-12-23(13-9-18)27(24-14-10-19(2)11-15-24)25-20(3)16-22(17-21(25)4)26(5,6)7/h8-17H,1-7H3/q+1
InChIKeyUTIGNRFKEHBFID-UHFFFAOYSA-N
XLogP7.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.60
LogP ≤ 57.31
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-tert-butyl-2,6-dimethylphenyl)-bis(4-methylphenyl)sulfanium?
The IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)-bis(4-methylphenyl)sulfanium (CID 58658264) is (4-tert-butyl-2,6-dimethylphenyl)-bis(4-methylphenyl)sulfanium.
What is the SMILES notation for (4-tert-butyl-2,6-dimethylphenyl)-bis(4-methylphenyl)sulfanium?
The canonical SMILES for (4-tert-butyl-2,6-dimethylphenyl)-bis(4-methylphenyl)sulfanium is Cc1ccc([S+](c2ccc(C)cc2)c2c(C)cc(C(C)(C)C)cc2C)cc1.
What is the InChIKey of (4-tert-butyl-2,6-dimethylphenyl)-bis(4-methylphenyl)sulfanium?
The InChIKey is UTIGNRFKEHBFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31S/c1-18-8-12-23(13-9-18)27(24-14-10-19(2)11-15-24)25-20(3)16-22(17-21(25)4)26(5,6)7/h8-17H,1-7H3/q+1.
What are the key properties of (4-tert-butyl-2,6-dimethylphenyl)-bis(4-methylphenyl)sulfanium?
(4-tert-butyl-2,6-dimethylphenyl)-bis(4-methylphenyl)sulfanium has a molecular weight of 375.60 g/mol, XLogP of 7.31, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2,6-dimethylphenyl)-bis(4-methylphenyl)sulfanium is sourced from PubChem (CID 58658264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).