3-[3-benzyl-2,4,6-trioxo-5-[3-(2-sulfanylacetyl)oxypropyl]-1,3,5-triazinan-1-yl]propyl 2-sulfanylacetate

C20H25N3O7S2 — CID 12062948

About 3-[3-benzyl-2,4,6-trioxo-5-[3-(2-sulfanylacetyl)oxypropyl]-1,3,5-triazinan-1-yl]propyl 2-sulfanylacetate

3-[3-benzyl-2,4,6-trioxo-5-[3-(2-sulfanylacetyl)oxypropyl]-1,3,5-triazinan-1-yl]propyl 2-sulfanylacetate (PubChem CID 12062948) has the molecular formula C20H25N3O7S2 and a molecular weight of 483.57 g/mol. Its IUPAC name is 3-[3-benzyl-2,4,6-trioxo-5-[3-(2-sulfanylacetyl)oxypropyl]-1,3,5-triazinan-1-yl]propyl 2-sulfanylacetate.

Molecular Properties

• Compound Name: 3-[3-benzyl-2,4,6-trioxo-5-[3-(2-sulfanylacetyl)oxypropyl]-1,3,5-triazinan-1-yl]propyl 2-sulfanylacetate
• PubChem CID: 12062948
• Molecular Formula: C20H25N3O7S2
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.11
• IUPAC Name: 3-[3-benzyl-2,4,6-trioxo-5-[3-(2-sulfanylacetyl)oxypropyl]-1,3,5-triazinan-1-yl]propyl 2-sulfanylacetate
• SMILES: O=C(CS)OCCCn1c(=O)n(CCCOC(=O)CS)c(=O)n(Cc2ccccc2)c1=O
• InChI: InChI=1S/C20H25N3O7S2/c24-16(13-31)29-10-4-8-21-18(26)22(9-5-11-30-17(25)14-32)20(28)23(19(21)27)12-15-6-2-1-3-7-15/h1-3,6-7,31-32H,4-5,8-14H2
• InChIKey: AKJQLNUXGFEBIO-UHFFFAOYSA-N
• XLogP: -0.05
• TPSA: 118.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-benzyl-2,4,6-trioxo-5-[3-(2-sulfanylacetyl)oxypropyl]-1,3,5-triazinan-1-yl]propyl 2-sulfanylacetate?

The IUPAC name of 3-[3-benzyl-2,4,6-trioxo-5-[3-(2-sulfanylacetyl)oxypropyl]-1,3,5-triazinan-1-yl]propyl 2-sulfanylacetate (CID 12062948) is 3-[3-benzyl-2,4,6-trioxo-5-[3-(2-sulfanylacetyl)oxypropyl]-1,3,5-triazinan-1-yl]propyl 2-sulfanylacetate.

What is the SMILES notation for 3-[3-benzyl-2,4,6-trioxo-5-[3-(2-sulfanylacetyl)oxypropyl]-1,3,5-triazinan-1-yl]propyl 2-sulfanylacetate?

The canonical SMILES for 3-[3-benzyl-2,4,6-trioxo-5-[3-(2-sulfanylacetyl)oxypropyl]-1,3,5-triazinan-1-yl]propyl 2-sulfanylacetate is O=C(CS)OCCCn1c(=O)n(CCCOC(=O)CS)c(=O)n(Cc2ccccc2)c1=O.

What is the InChIKey of 3-[3-benzyl-2,4,6-trioxo-5-[3-(2-sulfanylacetyl)oxypropyl]-1,3,5-triazinan-1-yl]propyl 2-sulfanylacetate?

The InChIKey is AKJQLNUXGFEBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O7S2/c24-16(13-31)29-10-4-8-21-18(26)22(9-5-11-30-17(25)14-32)20(28)23(19(21)27)12-15-6-2-1-3-7-15/h1-3,6-7,31-32H,4-5,8-14H2.

What are the key properties of 3-[3-benzyl-2,4,6-trioxo-5-[3-(2-sulfanylacetyl)oxypropyl]-1,3,5-triazinan-1-yl]propyl 2-sulfanylacetate?

3-[3-benzyl-2,4,6-trioxo-5-[3-(2-sulfanylacetyl)oxypropyl]-1,3,5-triazinan-1-yl]propyl 2-sulfanylacetate has a molecular weight of 483.57 g/mol, XLogP of -0.05, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-benzyl-2,4,6-trioxo-5-[3-(2-sulfanylacetyl)oxypropyl]-1,3,5-triazinan-1-yl]propyl 2-sulfanylacetate is sourced from PubChem (CID 12062948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).