2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl]-2-propylpropanedioic acid

C37H56O5S2 — CID 139905936

About 2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl]-2-propylpropanedioic acid

2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl]-2-propylpropanedioic acid (PubChem CID 139905936) has the molecular formula C37H56O5S2 and a molecular weight of 644.98 g/mol. Its IUPAC name is 2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl]-2-propylpropanedioic acid.

Molecular Properties

• Compound Name: 2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl]-2-propylpropanedioic acid
• PubChem CID: 139905936
• Molecular Formula: C37H56O5S2
• Molecular Weight: 644.98 g/mol
• Exact Mass: 644.36
• IUPAC Name: 2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl]-2-propylpropanedioic acid
• SMILES: CCCC(C(=O)O)(C(=O)O)c1c(C(C)(C)C)cc(SC(C)(C)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1C(C)(C)C
• InChI: InChI=1S/C37H56O5S2/c1-16-17-37(30(39)40,31(41)42)28-24(32(2,3)4)18-22(19-25(28)33(5,6)7)43-36(14,15)44-23-20-26(34(8,9)10)29(38)27(21-23)35(11,12)13/h18-21,38H,16-17H2,1-15H3,(H,39,40)(H,41,42)
• InChIKey: SUIBJUOCPXQTMI-UHFFFAOYSA-N
• XLogP: 10.41
• TPSA: 94.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.98
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl]-2-propylpropanedioic acid?

The IUPAC name of 2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl]-2-propylpropanedioic acid (CID 139905936) is 2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl]-2-propylpropanedioic acid.

What is the SMILES notation for 2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl]-2-propylpropanedioic acid?

The canonical SMILES for 2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl]-2-propylpropanedioic acid is CCCC(C(=O)O)(C(=O)O)c1c(C(C)(C)C)cc(SC(C)(C)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1C(C)(C)C.

What is the InChIKey of 2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl]-2-propylpropanedioic acid?

The InChIKey is SUIBJUOCPXQTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56O5S2/c1-16-17-37(30(39)40,31(41)42)28-24(32(2,3)4)18-22(19-25(28)33(5,6)7)43-36(14,15)44-23-20-26(34(8,9)10)29(38)27(21-23)35(11,12)13/h18-21,38H,16-17H2,1-15H3,(H,39,40)(H,41,42).

What are the key properties of 2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl]-2-propylpropanedioic acid?

2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl]-2-propylpropanedioic acid has a molecular weight of 644.98 g/mol, XLogP of 10.41, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl]-2-propylpropanedioic acid is sourced from PubChem (CID 139905936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).