3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione

C27H36O5S2 — CID 54044684

About 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione

3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione (PubChem CID 54044684) has the molecular formula C27H36O5S2 and a molecular weight of 504.71 g/mol. Its IUPAC name is 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione
• PubChem CID: 54044684
• Molecular Formula: C27H36O5S2
• Molecular Weight: 504.71 g/mol
• Exact Mass: 504.20
• IUPAC Name: 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione
• SMILES: Cc1cc(SC2C(=O)CC(CCc3ccsc3CO)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO
• InChI: InChI=1S/C27H36O5S2/c1-16(2)27(9-7-18-8-10-33-23(18)15-29)13-21(30)24(25(31)32-27)34-22-11-17(3)19(14-28)12-20(22)26(4,5)6/h8,10-12,16,24,28-29H,7,9,13-15H2,1-6H3
• InChIKey: LOSWQNBXHYRASR-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.71
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione?

The IUPAC name of 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione (CID 54044684) is 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione.

What is the SMILES notation for 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione?

The canonical SMILES for 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione is Cc1cc(SC2C(=O)CC(CCc3ccsc3CO)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO.

What is the InChIKey of 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione?

The InChIKey is LOSWQNBXHYRASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O5S2/c1-16(2)27(9-7-18-8-10-33-23(18)15-29)13-21(30)24(25(31)32-27)34-22-11-17(3)19(14-28)12-20(22)26(4,5)6/h8,10-12,16,24,28-29H,7,9,13-15H2,1-6H3.

What are the key properties of 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione?

3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione has a molecular weight of 504.71 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione is sourced from PubChem (CID 54044684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).