(4-tert-butyl-3,5-dimethylphenyl)-diphenylsulfanium

C24H27S+ — CID 58445560

IUPAC(4-tert-butyl-3,5-dimethylphenyl)-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1C(C)(C)C
InChIInChI=1S/C24H27S/c1-18-16-22(17-19(2)23(18)24(3,4)5)25(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-17H,1-5H3/q+1
InChIKeyNPMVHBRCRLFPFT-UHFFFAOYSA-N
MW347.55 g/mol
LogP6.70
Rot. Bonds3

About (4-tert-butyl-3,5-dimethylphenyl)-diphenylsulfanium

(4-tert-butyl-3,5-dimethylphenyl)-diphenylsulfanium (PubChem CID 58445560) has the molecular formula C24H27S+ and a molecular weight of 347.55 g/mol. Its IUPAC name is (4-tert-butyl-3,5-dimethylphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name(4-tert-butyl-3,5-dimethylphenyl)-diphenylsulfanium
PubChem CID58445560
Molecular FormulaC24H27S+
Molecular Weight347.55 g/mol
Exact Mass347.18
IUPAC Name(4-tert-butyl-3,5-dimethylphenyl)-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1C(C)(C)C
InChIInChI=1S/C24H27S/c1-18-16-22(17-19(2)23(18)24(3,4)5)25(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-17H,1-5H3/q+1
InChIKeyNPMVHBRCRLFPFT-UHFFFAOYSA-N
XLogP6.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.55
LogP ≤ 56.70
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-3,5-dimethylphenyl)-diphenylsulfanium?
The IUPAC name of (4-tert-butyl-3,5-dimethylphenyl)-diphenylsulfanium (CID 58445560) is (4-tert-butyl-3,5-dimethylphenyl)-diphenylsulfanium.
What is the SMILES notation for (4-tert-butyl-3,5-dimethylphenyl)-diphenylsulfanium?
The canonical SMILES for (4-tert-butyl-3,5-dimethylphenyl)-diphenylsulfanium is Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1C(C)(C)C.
What is the InChIKey of (4-tert-butyl-3,5-dimethylphenyl)-diphenylsulfanium?
The InChIKey is NPMVHBRCRLFPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27S/c1-18-16-22(17-19(2)23(18)24(3,4)5)25(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-17H,1-5H3/q+1.
What are the key properties of (4-tert-butyl-3,5-dimethylphenyl)-diphenylsulfanium?
(4-tert-butyl-3,5-dimethylphenyl)-diphenylsulfanium has a molecular weight of 347.55 g/mol, XLogP of 6.70, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-3,5-dimethylphenyl)-diphenylsulfanium is sourced from PubChem (CID 58445560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).