2-[2,4,6-trioxo-3,5-bis[2-(3-propan-2-ylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-methylsulfanylpropanoate

C25H41N3O9S3 — CID 135280841

About 2-[2,4,6-trioxo-3,5-bis[2-(3-propan-2-ylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-methylsulfanylpropanoate

2-[2,4,6-trioxo-3,5-bis[2-(3-propan-2-ylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-methylsulfanylpropanoate (PubChem CID 135280841) has the molecular formula C25H41N3O9S3 and a molecular weight of 623.82 g/mol. Its IUPAC name is 2-[2,4,6-trioxo-3,5-bis[2-(3-propan-2-ylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-methylsulfanylpropanoate.

Molecular Properties

• Compound Name: 2-[2,4,6-trioxo-3,5-bis[2-(3-propan-2-ylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-methylsulfanylpropanoate
• PubChem CID: 135280841
• Molecular Formula: C25H41N3O9S3
• Molecular Weight: 623.82 g/mol
• Exact Mass: 623.20
• IUPAC Name: 2-[2,4,6-trioxo-3,5-bis[2-(3-propan-2-ylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-methylsulfanylpropanoate
• SMILES: CSCCC(=O)OCCn1c(=O)n(CCOC(=O)CCSC(C)C)c(=O)n(CCOC(=O)CCSC(C)C)c1=O
• InChI: InChI=1S/C25H41N3O9S3/c1-18(2)39-16-7-21(30)36-13-10-27-23(32)26(9-12-35-20(29)6-15-38-5)24(33)28(25(27)34)11-14-37-22(31)8-17-40-19(3)4/h18-19H,6-17H2,1-5H3
• InChIKey: SOCLYAGHBXBGRN-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 144.90 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.82
LogP ≤ 5	1.62
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-[2,4,6-trioxo-3,5-bis[2-(3-propan-2-ylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-methylsulfanylpropanoate?

The IUPAC name of 2-[2,4,6-trioxo-3,5-bis[2-(3-propan-2-ylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-methylsulfanylpropanoate (CID 135280841) is 2-[2,4,6-trioxo-3,5-bis[2-(3-propan-2-ylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-methylsulfanylpropanoate.

What is the SMILES notation for 2-[2,4,6-trioxo-3,5-bis[2-(3-propan-2-ylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-methylsulfanylpropanoate?

The canonical SMILES for 2-[2,4,6-trioxo-3,5-bis[2-(3-propan-2-ylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-methylsulfanylpropanoate is CSCCC(=O)OCCn1c(=O)n(CCOC(=O)CCSC(C)C)c(=O)n(CCOC(=O)CCSC(C)C)c1=O.

What is the InChIKey of 2-[2,4,6-trioxo-3,5-bis[2-(3-propan-2-ylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-methylsulfanylpropanoate?

The InChIKey is SOCLYAGHBXBGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O9S3/c1-18(2)39-16-7-21(30)36-13-10-27-23(32)26(9-12-35-20(29)6-15-38-5)24(33)28(25(27)34)11-14-37-22(31)8-17-40-19(3)4/h18-19H,6-17H2,1-5H3.

What are the key properties of 2-[2,4,6-trioxo-3,5-bis[2-(3-propan-2-ylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-methylsulfanylpropanoate?

2-[2,4,6-trioxo-3,5-bis[2-(3-propan-2-ylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-methylsulfanylpropanoate has a molecular weight of 623.82 g/mol, XLogP of 1.62, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4,6-trioxo-3,5-bis[2-(3-propan-2-ylsulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-methylsulfanylpropanoate is sourced from PubChem (CID 135280841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).