(4-tert-butyl-2-methylphenyl)-(4-tert-butylphenyl)-phenylsulfanium

C27H33S+ — CID 154007120

IUPAC(4-tert-butyl-2-methylphenyl)-(4-tert-butylphenyl)-phenylsulfanium
SMILESCc1cc(C(C)(C)C)ccc1[S+](c1ccccc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H33S/c1-20-19-22(27(5,6)7)15-18-25(20)28(23-11-9-8-10-12-23)24-16-13-21(14-17-24)26(2,3)4/h8-19H,1-7H3/q+1
InChIKeyNKTVIHPMRGRAHN-UHFFFAOYSA-N
MW389.63 g/mol
LogP7.69
Rot. Bonds3

About (4-tert-butyl-2-methylphenyl)-(4-tert-butylphenyl)-phenylsulfanium

(4-tert-butyl-2-methylphenyl)-(4-tert-butylphenyl)-phenylsulfanium (PubChem CID 154007120) has the molecular formula C27H33S+ and a molecular weight of 389.63 g/mol. Its IUPAC name is (4-tert-butyl-2-methylphenyl)-(4-tert-butylphenyl)-phenylsulfanium.

Molecular Properties

Compound Name(4-tert-butyl-2-methylphenyl)-(4-tert-butylphenyl)-phenylsulfanium
PubChem CID154007120
Molecular FormulaC27H33S+
Molecular Weight389.63 g/mol
Exact Mass389.23
IUPAC Name(4-tert-butyl-2-methylphenyl)-(4-tert-butylphenyl)-phenylsulfanium
SMILESCc1cc(C(C)(C)C)ccc1[S+](c1ccccc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H33S/c1-20-19-22(27(5,6)7)15-18-25(20)28(23-11-9-8-10-12-23)24-16-13-21(14-17-24)26(2,3)4/h8-19H,1-7H3/q+1
InChIKeyNKTVIHPMRGRAHN-UHFFFAOYSA-N
XLogP7.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.63
LogP ≤ 57.69
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-methylphenyl)-(4-tert-butylphenyl)-phenylsulfanium?
The IUPAC name of (4-tert-butyl-2-methylphenyl)-(4-tert-butylphenyl)-phenylsulfanium (CID 154007120) is (4-tert-butyl-2-methylphenyl)-(4-tert-butylphenyl)-phenylsulfanium.
What is the SMILES notation for (4-tert-butyl-2-methylphenyl)-(4-tert-butylphenyl)-phenylsulfanium?
The canonical SMILES for (4-tert-butyl-2-methylphenyl)-(4-tert-butylphenyl)-phenylsulfanium is Cc1cc(C(C)(C)C)ccc1[S+](c1ccccc1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4-tert-butyl-2-methylphenyl)-(4-tert-butylphenyl)-phenylsulfanium?
The InChIKey is NKTVIHPMRGRAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33S/c1-20-19-22(27(5,6)7)15-18-25(20)28(23-11-9-8-10-12-23)24-16-13-21(14-17-24)26(2,3)4/h8-19H,1-7H3/q+1.
What are the key properties of (4-tert-butyl-2-methylphenyl)-(4-tert-butylphenyl)-phenylsulfanium?
(4-tert-butyl-2-methylphenyl)-(4-tert-butylphenyl)-phenylsulfanium has a molecular weight of 389.63 g/mol, XLogP of 7.69, 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-methylphenyl)-(4-tert-butylphenyl)-phenylsulfanium is sourced from PubChem (CID 154007120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).