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

C30H46O6S2 — CID 18798690

IUPAC1-tert-butyl-2-[[2-tert-butyl-4-[2-(methoxymethoxy)ethoxy]-5-methylphenyl]disulfanyl]-5-[2-(methoxymethoxy)ethoxy]-4-methylbenzene
SMILESCOCOCCOc1cc(C(C)(C)C)c(SSc2cc(C)c(OCCOCOC)cc2C(C)(C)C)cc1C
InChIInChI=1S/C30H46O6S2/c1-21-15-27(23(29(3,4)5)17-25(21)35-13-11-33-19-31-9)37-38-28-16-22(2)26(18-24(28)30(6,7)8)36-14-12-34-20-32-10/h15-18H,11-14,19-20H2,1-10H3
InChIKeyKCAGDGXCGIUMJJ-UHFFFAOYSA-N
MW566.83 g/mol
LogP7.70
Rot. Bonds15

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

1-tert-butyl-2-[[2-tert-butyl-4-[2-(methoxymethoxy)ethoxy]-5-methylphenyl]disulfanyl]-5-[2-(methoxymethoxy)ethoxy]-4-methylbenzene (PubChem CID 18798690) has the molecular formula C30H46O6S2 and a molecular weight of 566.83 g/mol. Its IUPAC name is 1-tert-butyl-2-[[2-tert-butyl-4-[2-(methoxymethoxy)ethoxy]-5-methylphenyl]disulfanyl]-5-[2-(methoxymethoxy)ethoxy]-4-methylbenzene.

Molecular Properties

Compound Name1-tert-butyl-2-[[2-tert-butyl-4-[2-(methoxymethoxy)ethoxy]-5-methylphenyl]disulfanyl]-5-[2-(methoxymethoxy)ethoxy]-4-methylbenzene
PubChem CID18798690
Molecular FormulaC30H46O6S2
Molecular Weight566.83 g/mol
Exact Mass566.27
IUPAC Name1-tert-butyl-2-[[2-tert-butyl-4-[2-(methoxymethoxy)ethoxy]-5-methylphenyl]disulfanyl]-5-[2-(methoxymethoxy)ethoxy]-4-methylbenzene
SMILESCOCOCCOc1cc(C(C)(C)C)c(SSc2cc(C)c(OCCOCOC)cc2C(C)(C)C)cc1C
InChIInChI=1S/C30H46O6S2/c1-21-15-27(23(29(3,4)5)17-25(21)35-13-11-33-19-31-9)37-38-28-16-22(2)26(18-24(28)30(6,7)8)36-14-12-34-20-32-10/h15-18H,11-14,19-20H2,1-10H3
InChIKeyKCAGDGXCGIUMJJ-UHFFFAOYSA-N
XLogP7.70
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.83
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[[2-tert-butyl-4-[2-(methoxymethoxy)ethoxy]-5-methylphenyl]disulfanyl]-5-[2-(methoxymethoxy)ethoxy]-4-methylbenzene?
The IUPAC name of 1-tert-butyl-2-[[2-tert-butyl-4-[2-(methoxymethoxy)ethoxy]-5-methylphenyl]disulfanyl]-5-[2-(methoxymethoxy)ethoxy]-4-methylbenzene (CID 18798690) is 1-tert-butyl-2-[[2-tert-butyl-4-[2-(methoxymethoxy)ethoxy]-5-methylphenyl]disulfanyl]-5-[2-(methoxymethoxy)ethoxy]-4-methylbenzene.
What is the SMILES notation for 1-tert-butyl-2-[[2-tert-butyl-4-[2-(methoxymethoxy)ethoxy]-5-methylphenyl]disulfanyl]-5-[2-(methoxymethoxy)ethoxy]-4-methylbenzene?
The canonical SMILES for 1-tert-butyl-2-[[2-tert-butyl-4-[2-(methoxymethoxy)ethoxy]-5-methylphenyl]disulfanyl]-5-[2-(methoxymethoxy)ethoxy]-4-methylbenzene is COCOCCOc1cc(C(C)(C)C)c(SSc2cc(C)c(OCCOCOC)cc2C(C)(C)C)cc1C.
What is the InChIKey of 1-tert-butyl-2-[[2-tert-butyl-4-[2-(methoxymethoxy)ethoxy]-5-methylphenyl]disulfanyl]-5-[2-(methoxymethoxy)ethoxy]-4-methylbenzene?
The InChIKey is KCAGDGXCGIUMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O6S2/c1-21-15-27(23(29(3,4)5)17-25(21)35-13-11-33-19-31-9)37-38-28-16-22(2)26(18-24(28)30(6,7)8)36-14-12-34-20-32-10/h15-18H,11-14,19-20H2,1-10H3.
What are the key properties of 1-tert-butyl-2-[[2-tert-butyl-4-[2-(methoxymethoxy)ethoxy]-5-methylphenyl]disulfanyl]-5-[2-(methoxymethoxy)ethoxy]-4-methylbenzene?
1-tert-butyl-2-[[2-tert-butyl-4-[2-(methoxymethoxy)ethoxy]-5-methylphenyl]disulfanyl]-5-[2-(methoxymethoxy)ethoxy]-4-methylbenzene has a molecular weight of 566.83 g/mol, XLogP of 7.70, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[[2-tert-butyl-4-[2-(methoxymethoxy)ethoxy]-5-methylphenyl]disulfanyl]-5-[2-(methoxymethoxy)ethoxy]-4-methylbenzene is sourced from PubChem (CID 18798690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).