1-tert-butyl-2-[(2-tert-butylphenyl)disulfanyl]benzene

C20H26S2 — CID 14400701

IUPAC1-tert-butyl-2-[(2-tert-butylphenyl)disulfanyl]benzene
SMILESCC(C)(C)c1ccccc1SSc1ccccc1C(C)(C)C
InChIInChI=1S/C20H26S2/c1-19(2,3)15-11-7-9-13-17(15)21-22-18-14-10-8-12-16(18)20(4,5)6/h7-14H,1-6H3
InChIKeyIQMOFFVZVPQMCL-UHFFFAOYSA-N
MW330.56 g/mol
LogP7.08
Rot. Bonds3

About 1-tert-butyl-2-[(2-tert-butylphenyl)disulfanyl]benzene

1-tert-butyl-2-[(2-tert-butylphenyl)disulfanyl]benzene (PubChem CID 14400701) has the molecular formula C20H26S2 and a molecular weight of 330.56 g/mol. Its IUPAC name is 1-tert-butyl-2-[(2-tert-butylphenyl)disulfanyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-2-[(2-tert-butylphenyl)disulfanyl]benzene
PubChem CID14400701
Molecular FormulaC20H26S2
Molecular Weight330.56 g/mol
Exact Mass330.15
IUPAC Name1-tert-butyl-2-[(2-tert-butylphenyl)disulfanyl]benzene
SMILESCC(C)(C)c1ccccc1SSc1ccccc1C(C)(C)C
InChIInChI=1S/C20H26S2/c1-19(2,3)15-11-7-9-13-17(15)21-22-18-14-10-8-12-16(18)20(4,5)6/h7-14H,1-6H3
InChIKeyIQMOFFVZVPQMCL-UHFFFAOYSA-N
XLogP7.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.56
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(2-tert-butylphenyl)disulfanyl]benzene?
The IUPAC name of 1-tert-butyl-2-[(2-tert-butylphenyl)disulfanyl]benzene (CID 14400701) is 1-tert-butyl-2-[(2-tert-butylphenyl)disulfanyl]benzene.
What is the SMILES notation for 1-tert-butyl-2-[(2-tert-butylphenyl)disulfanyl]benzene?
The canonical SMILES for 1-tert-butyl-2-[(2-tert-butylphenyl)disulfanyl]benzene is CC(C)(C)c1ccccc1SSc1ccccc1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-[(2-tert-butylphenyl)disulfanyl]benzene?
The InChIKey is IQMOFFVZVPQMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26S2/c1-19(2,3)15-11-7-9-13-17(15)21-22-18-14-10-8-12-16(18)20(4,5)6/h7-14H,1-6H3.
What are the key properties of 1-tert-butyl-2-[(2-tert-butylphenyl)disulfanyl]benzene?
1-tert-butyl-2-[(2-tert-butylphenyl)disulfanyl]benzene has a molecular weight of 330.56 g/mol, XLogP of 7.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(2-tert-butylphenyl)disulfanyl]benzene is sourced from PubChem (CID 14400701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).