4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]phenoxy]butane-1,2,3-triol;ethane

C36H60O5S2 — CID 143139856

About 4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]phenoxy]butane-1,2,3-triol;ethane

4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]phenoxy]butane-1,2,3-triol;ethane (PubChem CID 143139856) has the molecular formula C36H60O5S2 and a molecular weight of 637.01 g/mol. Its IUPAC name is 4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]phenoxy]butane-1,2,3-triol;ethane.

Molecular Properties

• Compound Name: 4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]phenoxy]butane-1,2,3-triol;ethane
• PubChem CID: 143139856
• Molecular Formula: C36H60O5S2
• Molecular Weight: 637.01 g/mol
• Exact Mass: 636.39
• IUPAC Name: 4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]phenoxy]butane-1,2,3-triol;ethane
• SMILES: CC.CC(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OCC(O)C(O)CO)c(C(C)(C)C)c1
• InChI: InChI=1S/C34H54O5S2.C2H6/c1-20(40-21-14-23(31(2,3)4)29(38)24(15-21)32(5,6)7)41-22-16-25(33(8,9)10)30(26(17-22)34(11,12)13)39-19-28(37)27(36)18-35;1-2/h14-17,20,27-28,35-38H,18-19H2,1-13H3;1-2H3
• InChIKey: FIRCQDRVVFSSBI-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 90.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.01
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]phenoxy]butane-1,2,3-triol;ethane?

The IUPAC name of 4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]phenoxy]butane-1,2,3-triol;ethane (CID 143139856) is 4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]phenoxy]butane-1,2,3-triol;ethane.

What is the SMILES notation for 4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]phenoxy]butane-1,2,3-triol;ethane?

The canonical SMILES for 4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]phenoxy]butane-1,2,3-triol;ethane is CC.CC(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OCC(O)C(O)CO)c(C(C)(C)C)c1.

What is the InChIKey of 4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]phenoxy]butane-1,2,3-triol;ethane?

The InChIKey is FIRCQDRVVFSSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54O5S2.C2H6/c1-20(40-21-14-23(31(2,3)4)29(38)24(15-21)32(5,6)7)41-22-16-25(33(8,9)10)30(26(17-22)34(11,12)13)39-19-28(37)27(36)18-35;1-2/h14-17,20,27-28,35-38H,18-19H2,1-13H3;1-2H3.

What are the key properties of 4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]phenoxy]butane-1,2,3-triol;ethane?

4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]phenoxy]butane-1,2,3-triol;ethane has a molecular weight of 637.01 g/mol, XLogP of 8.93, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]phenoxy]butane-1,2,3-triol;ethane is sourced from PubChem (CID 143139856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).