4-tert-butyl-2-[(5-tert-butyl-2-methylphenyl)disulfanyl]-1-methylbenzene

C22H30S2 — CID 165346291

IUPAC4-tert-butyl-2-[(5-tert-butyl-2-methylphenyl)disulfanyl]-1-methylbenzene
SMILESCc1ccc(C(C)(C)C)cc1SSc1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C22H30S2/c1-15-9-11-17(21(3,4)5)13-19(15)23-24-20-14-18(22(6,7)8)12-10-16(20)2/h9-14H,1-8H3
InChIKeyYDJLOKPHOXLVIK-UHFFFAOYSA-N
MW358.62 g/mol
LogP7.70
Rot. Bonds3

About 4-tert-butyl-2-[(5-tert-butyl-2-methylphenyl)disulfanyl]-1-methylbenzene

4-tert-butyl-2-[(5-tert-butyl-2-methylphenyl)disulfanyl]-1-methylbenzene (PubChem CID 165346291) has the molecular formula C22H30S2 and a molecular weight of 358.62 g/mol. Its IUPAC name is 4-tert-butyl-2-[(5-tert-butyl-2-methylphenyl)disulfanyl]-1-methylbenzene.

Molecular Properties

Compound Name4-tert-butyl-2-[(5-tert-butyl-2-methylphenyl)disulfanyl]-1-methylbenzene
PubChem CID165346291
Molecular FormulaC22H30S2
Molecular Weight358.62 g/mol
Exact Mass358.18
IUPAC Name4-tert-butyl-2-[(5-tert-butyl-2-methylphenyl)disulfanyl]-1-methylbenzene
SMILESCc1ccc(C(C)(C)C)cc1SSc1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C22H30S2/c1-15-9-11-17(21(3,4)5)13-19(15)23-24-20-14-18(22(6,7)8)12-10-16(20)2/h9-14H,1-8H3
InChIKeyYDJLOKPHOXLVIK-UHFFFAOYSA-N
XLogP7.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.62
LogP ≤ 57.70
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 4-tert-butyl-2-[(5-tert-butyl-2-methylphenyl)disulfanyl]-1-methylbenzene?
The IUPAC name of 4-tert-butyl-2-[(5-tert-butyl-2-methylphenyl)disulfanyl]-1-methylbenzene (CID 165346291) is 4-tert-butyl-2-[(5-tert-butyl-2-methylphenyl)disulfanyl]-1-methylbenzene.
What is the SMILES notation for 4-tert-butyl-2-[(5-tert-butyl-2-methylphenyl)disulfanyl]-1-methylbenzene?
The canonical SMILES for 4-tert-butyl-2-[(5-tert-butyl-2-methylphenyl)disulfanyl]-1-methylbenzene is Cc1ccc(C(C)(C)C)cc1SSc1cc(C(C)(C)C)ccc1C.
What is the InChIKey of 4-tert-butyl-2-[(5-tert-butyl-2-methylphenyl)disulfanyl]-1-methylbenzene?
The InChIKey is YDJLOKPHOXLVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30S2/c1-15-9-11-17(21(3,4)5)13-19(15)23-24-20-14-18(22(6,7)8)12-10-16(20)2/h9-14H,1-8H3.
What are the key properties of 4-tert-butyl-2-[(5-tert-butyl-2-methylphenyl)disulfanyl]-1-methylbenzene?
4-tert-butyl-2-[(5-tert-butyl-2-methylphenyl)disulfanyl]-1-methylbenzene has a molecular weight of 358.62 g/mol, XLogP of 7.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(5-tert-butyl-2-methylphenyl)disulfanyl]-1-methylbenzene is sourced from PubChem (CID 165346291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).