3-[2-tert-butyl-4-(hydroxymethyl)-6-methylphenyl]sulfanyl-6-pentyl-6-(2-thiophen-2-ylethyl)oxane-2,4-dione

C28H38O4S2 — CID 90713902

About 3-[2-tert-butyl-4-(hydroxymethyl)-6-methylphenyl]sulfanyl-6-pentyl-6-(2-thiophen-2-ylethyl)oxane-2,4-dione

3-[2-tert-butyl-4-(hydroxymethyl)-6-methylphenyl]sulfanyl-6-pentyl-6-(2-thiophen-2-ylethyl)oxane-2,4-dione (PubChem CID 90713902) has the molecular formula C28H38O4S2 and a molecular weight of 502.74 g/mol. Its IUPAC name is 3-[2-tert-butyl-4-(hydroxymethyl)-6-methylphenyl]sulfanyl-6-pentyl-6-(2-thiophen-2-ylethyl)oxane-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-tert-butyl-4-(hydroxymethyl)-6-methylphenyl]sulfanyl-6-pentyl-6-(2-thiophen-2-ylethyl)oxane-2,4-dione
• PubChem CID: 90713902
• Molecular Formula: C28H38O4S2
• Molecular Weight: 502.74 g/mol
• Exact Mass: 502.22
• IUPAC Name: 3-[2-tert-butyl-4-(hydroxymethyl)-6-methylphenyl]sulfanyl-6-pentyl-6-(2-thiophen-2-ylethyl)oxane-2,4-dione
• SMILES: CCCCCC1(CCc2cccs2)CC(=O)C(Sc2c(C)cc(CO)cc2C(C)(C)C)C(=O)O1
• InChI: InChI=1S/C28H38O4S2/c1-6-7-8-12-28(13-11-21-10-9-14-33-21)17-23(30)25(26(31)32-28)34-24-19(2)15-20(18-29)16-22(24)27(3,4)5/h9-10,14-16,25,29H,6-8,11-13,17-18H2,1-5H3
• InChIKey: DLTIGSZWLVINNW-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.74
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-tert-butyl-4-(hydroxymethyl)-6-methylphenyl]sulfanyl-6-pentyl-6-(2-thiophen-2-ylethyl)oxane-2,4-dione?

The IUPAC name of 3-[2-tert-butyl-4-(hydroxymethyl)-6-methylphenyl]sulfanyl-6-pentyl-6-(2-thiophen-2-ylethyl)oxane-2,4-dione (CID 90713902) is 3-[2-tert-butyl-4-(hydroxymethyl)-6-methylphenyl]sulfanyl-6-pentyl-6-(2-thiophen-2-ylethyl)oxane-2,4-dione.

What is the SMILES notation for 3-[2-tert-butyl-4-(hydroxymethyl)-6-methylphenyl]sulfanyl-6-pentyl-6-(2-thiophen-2-ylethyl)oxane-2,4-dione?

The canonical SMILES for 3-[2-tert-butyl-4-(hydroxymethyl)-6-methylphenyl]sulfanyl-6-pentyl-6-(2-thiophen-2-ylethyl)oxane-2,4-dione is CCCCCC1(CCc2cccs2)CC(=O)C(Sc2c(C)cc(CO)cc2C(C)(C)C)C(=O)O1.

What is the InChIKey of 3-[2-tert-butyl-4-(hydroxymethyl)-6-methylphenyl]sulfanyl-6-pentyl-6-(2-thiophen-2-ylethyl)oxane-2,4-dione?

The InChIKey is DLTIGSZWLVINNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O4S2/c1-6-7-8-12-28(13-11-21-10-9-14-33-21)17-23(30)25(26(31)32-28)34-24-19(2)15-20(18-29)16-22(24)27(3,4)5/h9-10,14-16,25,29H,6-8,11-13,17-18H2,1-5H3.

What are the key properties of 3-[2-tert-butyl-4-(hydroxymethyl)-6-methylphenyl]sulfanyl-6-pentyl-6-(2-thiophen-2-ylethyl)oxane-2,4-dione?

3-[2-tert-butyl-4-(hydroxymethyl)-6-methylphenyl]sulfanyl-6-pentyl-6-(2-thiophen-2-ylethyl)oxane-2,4-dione has a molecular weight of 502.74 g/mol, XLogP of 6.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-tert-butyl-4-(hydroxymethyl)-6-methylphenyl]sulfanyl-6-pentyl-6-(2-thiophen-2-ylethyl)oxane-2,4-dione is sourced from PubChem (CID 90713902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).