3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6,6-dicyclopentyloxane-2,4-dione

C26H37NO3S — CID 90840493

About 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6,6-dicyclopentyloxane-2,4-dione

3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6,6-dicyclopentyloxane-2,4-dione (PubChem CID 90840493) has the molecular formula C26H37NO3S and a molecular weight of 443.65 g/mol. Its IUPAC name is 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6,6-dicyclopentyloxane-2,4-dione.

Molecular Properties

• Compound Name: 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6,6-dicyclopentyloxane-2,4-dione
• PubChem CID: 90840493
• Molecular Formula: C26H37NO3S
• Molecular Weight: 443.65 g/mol
• Exact Mass: 443.25
• IUPAC Name: 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6,6-dicyclopentyloxane-2,4-dione
• SMILES: Cc1cc(SC2C(=O)CC(C3CCCC3)(C3CCCC3)OC2=O)c(C(C)(C)C)cc1N
• InChI: InChI=1S/C26H37NO3S/c1-16-13-22(19(14-20(16)27)25(2,3)4)31-23-21(28)15-26(30-24(23)29,17-9-5-6-10-17)18-11-7-8-12-18/h13-14,17-18,23H,5-12,15,27H2,1-4H3
• InChIKey: LBGIESHZJSSNKC-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 69.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.65
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6,6-dicyclopentyloxane-2,4-dione?

The IUPAC name of 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6,6-dicyclopentyloxane-2,4-dione (CID 90840493) is 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6,6-dicyclopentyloxane-2,4-dione.

What is the SMILES notation for 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6,6-dicyclopentyloxane-2,4-dione?

The canonical SMILES for 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6,6-dicyclopentyloxane-2,4-dione is Cc1cc(SC2C(=O)CC(C3CCCC3)(C3CCCC3)OC2=O)c(C(C)(C)C)cc1N.

What is the InChIKey of 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6,6-dicyclopentyloxane-2,4-dione?

The InChIKey is LBGIESHZJSSNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO3S/c1-16-13-22(19(14-20(16)27)25(2,3)4)31-23-21(28)15-26(30-24(23)29,17-9-5-6-10-17)18-11-7-8-12-18/h13-14,17-18,23H,5-12,15,27H2,1-4H3.

What are the key properties of 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6,6-dicyclopentyloxane-2,4-dione?

3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6,6-dicyclopentyloxane-2,4-dione has a molecular weight of 443.65 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6,6-dicyclopentyloxane-2,4-dione is sourced from PubChem (CID 90840493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).