2-[3,5-bis[2-(3-methylsulfanylbutanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methylsulfanylbutanoate

C24H39N3O9S3 — CID 90294099

About 2-[3,5-bis[2-(3-methylsulfanylbutanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methylsulfanylbutanoate

2-[3,5-bis[2-(3-methylsulfanylbutanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methylsulfanylbutanoate (PubChem CID 90294099) has the molecular formula C24H39N3O9S3 and a molecular weight of 609.79 g/mol. Its IUPAC name is 2-[3,5-bis[2-(3-methylsulfanylbutanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: 2-[3,5-bis[2-(3-methylsulfanylbutanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methylsulfanylbutanoate
• PubChem CID: 90294099
• Molecular Formula: C24H39N3O9S3
• Molecular Weight: 609.79 g/mol
• Exact Mass: 609.18
• IUPAC Name: 2-[3,5-bis[2-(3-methylsulfanylbutanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methylsulfanylbutanoate
• SMILES: CSC(C)CC(=O)OCCn1c(=O)n(CCOC(=O)CC(C)SC)c(=O)n(CCOC(=O)CC(C)SC)c1=O
• InChI: InChI=1S/C24H39N3O9S3/c1-16(37-4)13-19(28)34-10-7-25-22(31)26(8-11-35-20(29)14-17(2)38-5)24(33)27(23(25)32)9-12-36-21(30)15-18(3)39-6/h16-18H,7-15H2,1-6H3
• InChIKey: RKGYLXCKYMGLEA-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 144.90 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.79
LogP ≤ 5	1.23
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-(3-methylsulfanylbutanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methylsulfanylbutanoate?

The IUPAC name of 2-[3,5-bis[2-(3-methylsulfanylbutanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methylsulfanylbutanoate (CID 90294099) is 2-[3,5-bis[2-(3-methylsulfanylbutanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methylsulfanylbutanoate.

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

The canonical SMILES for 2-[3,5-bis[2-(3-methylsulfanylbutanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methylsulfanylbutanoate is CSC(C)CC(=O)OCCn1c(=O)n(CCOC(=O)CC(C)SC)c(=O)n(CCOC(=O)CC(C)SC)c1=O.

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

The InChIKey is RKGYLXCKYMGLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O9S3/c1-16(37-4)13-19(28)34-10-7-25-22(31)26(8-11-35-20(29)14-17(2)38-5)24(33)27(23(25)32)9-12-36-21(30)15-18(3)39-6/h16-18H,7-15H2,1-6H3.

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

2-[3,5-bis[2-(3-methylsulfanylbutanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methylsulfanylbutanoate has a molecular weight of 609.79 g/mol, XLogP of 1.23, 18 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-(3-methylsulfanylbutanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methylsulfanylbutanoate is sourced from PubChem (CID 90294099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).