2-[3,5-bis[2-[2-(2-methylbutan-2-ylsulfanyl)acetyl]oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-(2-methylbutan-2-ylsulfanyl)acetate

C30H51N3O9S3 — CID 139909104

About 2-[3,5-bis[2-[2-(2-methylbutan-2-ylsulfanyl)acetyl]oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-(2-methylbutan-2-ylsulfanyl)acetate

2-[3,5-bis[2-[2-(2-methylbutan-2-ylsulfanyl)acetyl]oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-(2-methylbutan-2-ylsulfanyl)acetate (PubChem CID 139909104) has the molecular formula C30H51N3O9S3 and a molecular weight of 693.95 g/mol. Its IUPAC name is 2-[3,5-bis[2-[2-(2-methylbutan-2-ylsulfanyl)acetyl]oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-(2-methylbutan-2-ylsulfanyl)acetate.

Molecular Properties

• Compound Name: 2-[3,5-bis[2-[2-(2-methylbutan-2-ylsulfanyl)acetyl]oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-(2-methylbutan-2-ylsulfanyl)acetate
• PubChem CID: 139909104
• Molecular Formula: C30H51N3O9S3
• Molecular Weight: 693.95 g/mol
• Exact Mass: 693.28
• IUPAC Name: 2-[3,5-bis[2-[2-(2-methylbutan-2-ylsulfanyl)acetyl]oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-(2-methylbutan-2-ylsulfanyl)acetate
• SMILES: CCC(C)(C)SCC(=O)OCCn1c(=O)n(CCOC(=O)CSC(C)(C)CC)c(=O)n(CCOC(=O)CSC(C)(C)CC)c1=O
• InChI: InChI=1S/C30H51N3O9S3/c1-10-28(4,5)43-19-22(34)40-16-13-31-25(37)32(14-17-41-23(35)20-44-29(6,7)11-2)27(39)33(26(31)38)15-18-42-24(36)21-45-30(8,9)12-3/h10-21H2,1-9H3
• InChIKey: QYZNAQIFZHGZNR-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 144.90 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.95
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[2-[2-(2-methylbutan-2-ylsulfanyl)acetyl]oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-(2-methylbutan-2-ylsulfanyl)acetate?

The IUPAC name of 2-[3,5-bis[2-[2-(2-methylbutan-2-ylsulfanyl)acetyl]oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-(2-methylbutan-2-ylsulfanyl)acetate (CID 139909104) is 2-[3,5-bis[2-[2-(2-methylbutan-2-ylsulfanyl)acetyl]oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-(2-methylbutan-2-ylsulfanyl)acetate.

What is the SMILES notation for 2-[3,5-bis[2-[2-(2-methylbutan-2-ylsulfanyl)acetyl]oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-(2-methylbutan-2-ylsulfanyl)acetate?

The canonical SMILES for 2-[3,5-bis[2-[2-(2-methylbutan-2-ylsulfanyl)acetyl]oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-(2-methylbutan-2-ylsulfanyl)acetate is CCC(C)(C)SCC(=O)OCCn1c(=O)n(CCOC(=O)CSC(C)(C)CC)c(=O)n(CCOC(=O)CSC(C)(C)CC)c1=O.

What is the InChIKey of 2-[3,5-bis[2-[2-(2-methylbutan-2-ylsulfanyl)acetyl]oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-(2-methylbutan-2-ylsulfanyl)acetate?

The InChIKey is QYZNAQIFZHGZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N3O9S3/c1-10-28(4,5)43-19-22(34)40-16-13-31-25(37)32(14-17-41-23(35)20-44-29(6,7)11-2)27(39)33(26(31)38)15-18-42-24(36)21-45-30(8,9)12-3/h10-21H2,1-9H3.

What are the key properties of 2-[3,5-bis[2-[2-(2-methylbutan-2-ylsulfanyl)acetyl]oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-(2-methylbutan-2-ylsulfanyl)acetate?

2-[3,5-bis[2-[2-(2-methylbutan-2-ylsulfanyl)acetyl]oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-(2-methylbutan-2-ylsulfanyl)acetate has a molecular weight of 693.95 g/mol, XLogP of 3.57, 21 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis[2-[2-(2-methylbutan-2-ylsulfanyl)acetyl]oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-(2-methylbutan-2-ylsulfanyl)acetate is sourced from PubChem (CID 139909104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).