bis(4-tert-butylphenyl)-[4-(2-methylpropyl)phenyl]sulfanium

C30H39S+ — CID 58260924

IUPACbis(4-tert-butylphenyl)-[4-(2-methylpropyl)phenyl]sulfanium
SMILESCC(C)Cc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C30H39S/c1-22(2)21-23-9-15-26(16-10-23)31(27-17-11-24(12-18-27)29(3,4)5)28-19-13-25(14-20-28)30(6,7)8/h9-20,22H,21H2,1-8H3/q+1
InChIKeyGCWAVKARYSNHAI-UHFFFAOYSA-N
MW431.71 g/mol
LogP8.58
Rot. Bonds5

About bis(4-tert-butylphenyl)-[4-(2-methylpropyl)phenyl]sulfanium

bis(4-tert-butylphenyl)-[4-(2-methylpropyl)phenyl]sulfanium (PubChem CID 58260924) has the molecular formula C30H39S+ and a molecular weight of 431.71 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)-[4-(2-methylpropyl)phenyl]sulfanium.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)-[4-(2-methylpropyl)phenyl]sulfanium
PubChem CID58260924
Molecular FormulaC30H39S+
Molecular Weight431.71 g/mol
Exact Mass431.28
IUPAC Namebis(4-tert-butylphenyl)-[4-(2-methylpropyl)phenyl]sulfanium
SMILESCC(C)Cc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C30H39S/c1-22(2)21-23-9-15-26(16-10-23)31(27-17-11-24(12-18-27)29(3,4)5)28-19-13-25(14-20-28)30(6,7)8/h9-20,22H,21H2,1-8H3/q+1
InChIKeyGCWAVKARYSNHAI-UHFFFAOYSA-N
XLogP8.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.71
LogP ≤ 58.58
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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Related Compounds

1-tert-butyl-4-(2-methylpropyl)benzene;1,2,3,4,5-pentafluoro-6-(2-methylpropyl)benzene
CID 142606160
1-(2-iodopropan-2-yl)-4-(2-methylpropyl)benzene
CID 143199593
N-methyl-2-[4-(2-methylpropyl)phenyl]propan-2-amine
CID 82283210
2-[4-(2-methylpropyl)phenyl]butan-2-ol
CID 91656197
(2S)-2-[4-(2-methylpropyl)phenyl]pentan-2-ol
CID 97294137
ethane-1,1-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium)
CID 87388668
(4-tert-butylphenyl)-bis(4-fluorophenyl)sulfanium
CID 87944098
1-tert-butyl-4-(2-methylbutyl)benzene;ethane
CID 156874515
1,1-difluoro-2-[4-(2-methylpropyl)phenyl]propan-2-ol
CID 80604999
4-[2-[4-(2-methylpropyl)phenyl]propan-2-yl]pyridine
CID 154718340
1-(4-tert-butylphenyl)sulfonyl-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine
CID 19684674
[2-hydroxy-2-[4-(2-methylpropyl)phenyl]propyl] acetate
CID 10264130

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)-[4-(2-methylpropyl)phenyl]sulfanium?
The IUPAC name of bis(4-tert-butylphenyl)-[4-(2-methylpropyl)phenyl]sulfanium (CID 58260924) is bis(4-tert-butylphenyl)-[4-(2-methylpropyl)phenyl]sulfanium.
What is the SMILES notation for bis(4-tert-butylphenyl)-[4-(2-methylpropyl)phenyl]sulfanium?
The canonical SMILES for bis(4-tert-butylphenyl)-[4-(2-methylpropyl)phenyl]sulfanium is CC(C)Cc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of bis(4-tert-butylphenyl)-[4-(2-methylpropyl)phenyl]sulfanium?
The InChIKey is GCWAVKARYSNHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39S/c1-22(2)21-23-9-15-26(16-10-23)31(27-17-11-24(12-18-27)29(3,4)5)28-19-13-25(14-20-28)30(6,7)8/h9-20,22H,21H2,1-8H3/q+1.
What are the key properties of bis(4-tert-butylphenyl)-[4-(2-methylpropyl)phenyl]sulfanium?
bis(4-tert-butylphenyl)-[4-(2-methylpropyl)phenyl]sulfanium has a molecular weight of 431.71 g/mol, XLogP of 8.58, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)-[4-(2-methylpropyl)phenyl]sulfanium is sourced from PubChem (CID 58260924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).