2-[[2,3,5,6-tetramethyl-4-[2,3,5,6-tetramethyl-4-(oxiran-2-ylmethylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethyl]oxirane

C26H34O2S3 — CID 90122405

IUPAC2-[[2,3,5,6-tetramethyl-4-[2,3,5,6-tetramethyl-4-(oxiran-2-ylmethylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethyl]oxirane
SMILESCc1c(C)c(Sc2c(C)c(C)c(SCC3CO3)c(C)c2C)c(C)c(C)c1SCC1CO1
InChIInChI=1S/C26H34O2S3/c1-13-17(5)25(18(6)14(2)23(13)29-11-21-9-27-21)31-26-19(7)15(3)24(16(4)20(26)8)30-12-22-10-28-22/h21-22H,9-12H2,1-8H3
InChIKeyWXWAHRSYTCEZDY-UHFFFAOYSA-N
MW474.76 g/mol
LogP7.29
Rot. Bonds8

About 2-[[2,3,5,6-tetramethyl-4-[2,3,5,6-tetramethyl-4-(oxiran-2-ylmethylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethyl]oxirane

2-[[2,3,5,6-tetramethyl-4-[2,3,5,6-tetramethyl-4-(oxiran-2-ylmethylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethyl]oxirane (PubChem CID 90122405) has the molecular formula C26H34O2S3 and a molecular weight of 474.76 g/mol. Its IUPAC name is 2-[[2,3,5,6-tetramethyl-4-[2,3,5,6-tetramethyl-4-(oxiran-2-ylmethylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethyl]oxirane.

Molecular Properties

Compound Name2-[[2,3,5,6-tetramethyl-4-[2,3,5,6-tetramethyl-4-(oxiran-2-ylmethylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethyl]oxirane
PubChem CID90122405
Molecular FormulaC26H34O2S3
Molecular Weight474.76 g/mol
Exact Mass474.17
IUPAC Name2-[[2,3,5,6-tetramethyl-4-[2,3,5,6-tetramethyl-4-(oxiran-2-ylmethylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethyl]oxirane
SMILESCc1c(C)c(Sc2c(C)c(C)c(SCC3CO3)c(C)c2C)c(C)c(C)c1SCC1CO1
InChIInChI=1S/C26H34O2S3/c1-13-17(5)25(18(6)14(2)23(13)29-11-21-9-27-21)31-26-19(7)15(3)24(16(4)20(26)8)30-12-22-10-28-22/h21-22H,9-12H2,1-8H3
InChIKeyWXWAHRSYTCEZDY-UHFFFAOYSA-N
XLogP7.29
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.76
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,3,5,6-tetramethyl-4-[2,3,5,6-tetramethyl-4-(oxiran-2-ylmethylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethyl]oxirane?
The IUPAC name of 2-[[2,3,5,6-tetramethyl-4-[2,3,5,6-tetramethyl-4-(oxiran-2-ylmethylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethyl]oxirane (CID 90122405) is 2-[[2,3,5,6-tetramethyl-4-[2,3,5,6-tetramethyl-4-(oxiran-2-ylmethylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethyl]oxirane.
What is the SMILES notation for 2-[[2,3,5,6-tetramethyl-4-[2,3,5,6-tetramethyl-4-(oxiran-2-ylmethylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethyl]oxirane?
The canonical SMILES for 2-[[2,3,5,6-tetramethyl-4-[2,3,5,6-tetramethyl-4-(oxiran-2-ylmethylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethyl]oxirane is Cc1c(C)c(Sc2c(C)c(C)c(SCC3CO3)c(C)c2C)c(C)c(C)c1SCC1CO1.
What is the InChIKey of 2-[[2,3,5,6-tetramethyl-4-[2,3,5,6-tetramethyl-4-(oxiran-2-ylmethylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethyl]oxirane?
The InChIKey is WXWAHRSYTCEZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O2S3/c1-13-17(5)25(18(6)14(2)23(13)29-11-21-9-27-21)31-26-19(7)15(3)24(16(4)20(26)8)30-12-22-10-28-22/h21-22H,9-12H2,1-8H3.
What are the key properties of 2-[[2,3,5,6-tetramethyl-4-[2,3,5,6-tetramethyl-4-(oxiran-2-ylmethylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethyl]oxirane?
2-[[2,3,5,6-tetramethyl-4-[2,3,5,6-tetramethyl-4-(oxiran-2-ylmethylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethyl]oxirane has a molecular weight of 474.76 g/mol, XLogP of 7.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,3,5,6-tetramethyl-4-[2,3,5,6-tetramethyl-4-(oxiran-2-ylmethylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethyl]oxirane is sourced from PubChem (CID 90122405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).