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

C14H21N3O7S2 — CID 12062947

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

3-[3-methyl-2,4,6-trioxo-5-[3-(2-sulfanylacetyl)oxypropyl]-1,3,5-triazinan-1-yl]propyl 2-sulfanylacetate (PubChem CID 12062947) has the molecular formula C14H21N3O7S2 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-[3-methyl-2,4,6-trioxo-5-[3-(2-sulfanylacetyl)oxypropyl]-1,3,5-triazinan-1-yl]propyl 2-sulfanylacetate.

Molecular Properties

• Compound Name: 3-[3-methyl-2,4,6-trioxo-5-[3-(2-sulfanylacetyl)oxypropyl]-1,3,5-triazinan-1-yl]propyl 2-sulfanylacetate
• PubChem CID: 12062947
• Molecular Formula: C14H21N3O7S2
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.08
• IUPAC Name: 3-[3-methyl-2,4,6-trioxo-5-[3-(2-sulfanylacetyl)oxypropyl]-1,3,5-triazinan-1-yl]propyl 2-sulfanylacetate
• SMILES: Cn1c(=O)n(CCCOC(=O)CS)c(=O)n(CCCOC(=O)CS)c1=O
• InChI: InChI=1S/C14H21N3O7S2/c1-15-12(20)16(4-2-6-23-10(18)8-25)14(22)17(13(15)21)5-3-7-24-11(19)9-26/h25-26H,2-9H2,1H3
• InChIKey: KPFYXPLBCSYXAR-UHFFFAOYSA-N
• XLogP: -1.57
• TPSA: 118.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.47
LogP ≤ 5	-1.57
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-methyl-2,4,6-trioxo-5-[3-(2-sulfanylacetyl)oxypropyl]-1,3,5-triazinan-1-yl]propyl 2-sulfanylacetate?

The IUPAC name of 3-[3-methyl-2,4,6-trioxo-5-[3-(2-sulfanylacetyl)oxypropyl]-1,3,5-triazinan-1-yl]propyl 2-sulfanylacetate (CID 12062947) is 3-[3-methyl-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-methyl-2,4,6-trioxo-5-[3-(2-sulfanylacetyl)oxypropyl]-1,3,5-triazinan-1-yl]propyl 2-sulfanylacetate?

The canonical SMILES for 3-[3-methyl-2,4,6-trioxo-5-[3-(2-sulfanylacetyl)oxypropyl]-1,3,5-triazinan-1-yl]propyl 2-sulfanylacetate is Cn1c(=O)n(CCCOC(=O)CS)c(=O)n(CCCOC(=O)CS)c1=O.

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

The InChIKey is KPFYXPLBCSYXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O7S2/c1-15-12(20)16(4-2-6-23-10(18)8-25)14(22)17(13(15)21)5-3-7-24-11(19)9-26/h25-26H,2-9H2,1H3.

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

3-[3-methyl-2,4,6-trioxo-5-[3-(2-sulfanylacetyl)oxypropyl]-1,3,5-triazinan-1-yl]propyl 2-sulfanylacetate has a molecular weight of 407.47 g/mol, XLogP of -1.57, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-2,4,6-trioxo-5-[3-(2-sulfanylacetyl)oxypropyl]-1,3,5-triazinan-1-yl]propyl 2-sulfanylacetate is sourced from PubChem (CID 12062947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).