(2S)-4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]phenoxy]butane-1,2-diol

C34H54O4S2 — CID 143139859

About (2S)-4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]phenoxy]butane-1,2-diol

(2S)-4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]phenoxy]butane-1,2-diol (PubChem CID 143139859) has the molecular formula C34H54O4S2 and a molecular weight of 590.94 g/mol. Its IUPAC name is (2S)-4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]phenoxy]butane-1,2-diol.

Molecular Properties

• Compound Name: (2S)-4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]phenoxy]butane-1,2-diol
• PubChem CID: 143139859
• Molecular Formula: C34H54O4S2
• Molecular Weight: 590.94 g/mol
• Exact Mass: 590.35
• IUPAC Name: (2S)-4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]phenoxy]butane-1,2-diol
• SMILES: CC(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OCC[C@H](O)CO)c(C(C)(C)C)c1
• InChI: InChI=1S/C34H54O4S2/c1-21(39-23-16-25(31(2,3)4)29(37)26(17-23)32(5,6)7)40-24-18-27(33(8,9)10)30(28(19-24)34(11,12)13)38-15-14-22(36)20-35/h16-19,21-22,35-37H,14-15,20H2,1-13H3/t21?,22-/m0/s1
• InChIKey: KBBROSKZZBDJSJ-KEKNWZKVSA-N
• XLogP: 8.93
• TPSA: 69.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.94
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 (2S)-4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]phenoxy]butane-1,2-diol?

The IUPAC name of (2S)-4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]phenoxy]butane-1,2-diol (CID 143139859) is (2S)-4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]phenoxy]butane-1,2-diol.

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

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

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

The InChIKey is KBBROSKZZBDJSJ-KEKNWZKVSA-N. The full InChI is InChI=1S/C34H54O4S2/c1-21(39-23-16-25(31(2,3)4)29(37)26(17-23)32(5,6)7)40-24-18-27(33(8,9)10)30(28(19-24)34(11,12)13)38-15-14-22(36)20-35/h16-19,21-22,35-37H,14-15,20H2,1-13H3/t21?,22-/m0/s1.

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

(2S)-4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]phenoxy]butane-1,2-diol has a molecular weight of 590.94 g/mol, XLogP of 8.93, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2,6-ditert-butyl-4-[1-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfanyl]phenoxy]butane-1,2-diol is sourced from PubChem (CID 143139859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).