2-[3-[3-[3-(carboxymethylsulfanyl)propyl]-5-ethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]acetic acid;1-ethyl-3,5-bis[3-(3-oxobutan-2-ylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione;1-ethyl-3,5-bis[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione;1-ethyl-3,5-bis[3-(2-sulfanylethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione

C68H116N12O18S12 — CID 167671651

About 2-[3-[3-[3-(carboxymethylsulfanyl)propyl]-5-ethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]acetic acid;1-ethyl-3,5-bis[3-(3-oxobutan-2-ylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione;1-ethyl-3,5-bis[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione;1-ethyl-3,5-bis[3-(2-sulfanylethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione

2-[3-[3-[3-(carboxymethylsulfanyl)propyl]-5-ethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]acetic acid;1-ethyl-3,5-bis[3-(3-oxobutan-2-ylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione;1-ethyl-3,5-bis[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione;1-ethyl-3,5-bis[3-(2-sulfanylethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 167671651) has the molecular formula C68H116N12O18S12 and a molecular weight of 1774.55 g/mol. Its IUPAC name is 2-[3-[3-[3-(carboxymethylsulfanyl)propyl]-5-ethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]acetic acid;1-ethyl-3,5-bis[3-(3-oxobutan-2-ylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione;1-ethyl-3,5-bis[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione;1-ethyl-3,5-bis[3-(2-sulfanylethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 2-[3-[3-[3-(carboxymethylsulfanyl)propyl]-5-ethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]acetic acid;1-ethyl-3,5-bis[3-(3-oxobutan-2-ylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione;1-ethyl-3,5-bis[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione;1-ethyl-3,5-bis[3-(2-sulfanylethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione
• PubChem CID: 167671651
• Molecular Formula: C68H116N12O18S12
• Molecular Weight: 1774.55 g/mol
• Exact Mass: 1772.52
• IUPAC Name: 2-[3-[3-[3-(carboxymethylsulfanyl)propyl]-5-ethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]acetic acid;1-ethyl-3,5-bis[3-(3-oxobutan-2-ylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione;1-ethyl-3,5-bis[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione;1-ethyl-3,5-bis[3-(2-sulfanylethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione
• SMILES: CCn1c(=O)n(CCCSC(C)C(C)=O)c(=O)n(CCCSC(C)C(C)=O)c1=O.CCn1c(=O)n(CCCSC(C)C(C)S)c(=O)n(CCCSC(C)C(C)S)c1=O.CCn1c(=O)n(CCCSCC(=O)O)c(=O)n(CCCSCC(=O)O)c1=O.CCn1c(=O)n(CCCSCCS)c(=O)n(CCCSCCS)c1=O
• InChI: InChI=1S/C19H31N3O5S2.C19H35N3O3S4.C15H23N3O7S2.C15H27N3O3S4/c1-6-20-17(25)21(9-7-11-28-15(4)13(2)23)19(27)22(18(20)26)10-8-12-29-16(5)14(3)24;1-6-20-17(23)21(9-7-11-28-15(4)13(2)26)19(25)22(18(20)24)10-8-12-29-16(5)14(3)27;1-2-16-13(23)17(5-3-7-26-9-11(19)20)15(25)18(14(16)24)6-4-8-27-10-12(21)22;1-2-16-13(19)17(5-3-9-24-11-7-22)15(21)18(14(16)20)6-4-10-25-12-8-23/h15-16H,6-12H2,1-5H3;13-16,26-27H,6-12H2,1-5H3;2-10H2,1H3,(H,19,20)(H,21,22);22-23H,2-12H2,1H3
• InChIKey: UFAGPCFXOFLQCK-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 372.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 40
• Rotatable Bonds: 52
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1774.55
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	40

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 2-[3-[3-[3-(carboxymethylsulfanyl)propyl]-5-ethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]acetic acid;1-ethyl-3,5-bis[3-(3-oxobutan-2-ylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione;1-ethyl-3,5-bis[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione;1-ethyl-3,5-bis[3-(2-sulfanylethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione?

The IUPAC name of 2-[3-[3-[3-(carboxymethylsulfanyl)propyl]-5-ethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]acetic acid;1-ethyl-3,5-bis[3-(3-oxobutan-2-ylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione;1-ethyl-3,5-bis[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione;1-ethyl-3,5-bis[3-(2-sulfanylethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione (CID 167671651) is 2-[3-[3-[3-(carboxymethylsulfanyl)propyl]-5-ethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]acetic acid;1-ethyl-3,5-bis[3-(3-oxobutan-2-ylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione;1-ethyl-3,5-bis[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione;1-ethyl-3,5-bis[3-(2-sulfanylethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione.

What is the SMILES notation for 2-[3-[3-[3-(carboxymethylsulfanyl)propyl]-5-ethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]acetic acid;1-ethyl-3,5-bis[3-(3-oxobutan-2-ylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione;1-ethyl-3,5-bis[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione;1-ethyl-3,5-bis[3-(2-sulfanylethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione?

The canonical SMILES for 2-[3-[3-[3-(carboxymethylsulfanyl)propyl]-5-ethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]acetic acid;1-ethyl-3,5-bis[3-(3-oxobutan-2-ylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione;1-ethyl-3,5-bis[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione;1-ethyl-3,5-bis[3-(2-sulfanylethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione is CCn1c(=O)n(CCCSC(C)C(C)=O)c(=O)n(CCCSC(C)C(C)=O)c1=O.CCn1c(=O)n(CCCSC(C)C(C)S)c(=O)n(CCCSC(C)C(C)S)c1=O.CCn1c(=O)n(CCCSCC(=O)O)c(=O)n(CCCSCC(=O)O)c1=O.CCn1c(=O)n(CCCSCCS)c(=O)n(CCCSCCS)c1=O.

What is the InChIKey of 2-[3-[3-[3-(carboxymethylsulfanyl)propyl]-5-ethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]acetic acid;1-ethyl-3,5-bis[3-(3-oxobutan-2-ylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione;1-ethyl-3,5-bis[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione;1-ethyl-3,5-bis[3-(2-sulfanylethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione?

The InChIKey is UFAGPCFXOFLQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O5S2.C19H35N3O3S4.C15H23N3O7S2.C15H27N3O3S4/c1-6-20-17(25)21(9-7-11-28-15(4)13(2)23)19(27)22(18(20)26)10-8-12-29-16(5)14(3)24;1-6-20-17(23)21(9-7-11-28-15(4)13(2)26)19(25)22(18(20)24)10-8-12-29-16(5)14(3)27;1-2-16-13(23)17(5-3-7-26-9-11(19)20)15(25)18(14(16)24)6-4-8-27-10-12(21)22;1-2-16-13(19)17(5-3-9-24-11-7-22)15(21)18(14(16)20)6-4-10-25-12-8-23/h15-16H,6-12H2,1-5H3;13-16,26-27H,6-12H2,1-5H3;2-10H2,1H3,(H,19,20)(H,21,22);22-23H,2-12H2,1H3.

What are the key properties of 2-[3-[3-[3-(carboxymethylsulfanyl)propyl]-5-ethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]acetic acid;1-ethyl-3,5-bis[3-(3-oxobutan-2-ylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione;1-ethyl-3,5-bis[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione;1-ethyl-3,5-bis[3-(2-sulfanylethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione?

2-[3-[3-[3-(carboxymethylsulfanyl)propyl]-5-ethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]acetic acid;1-ethyl-3,5-bis[3-(3-oxobutan-2-ylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione;1-ethyl-3,5-bis[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione;1-ethyl-3,5-bis[3-(2-sulfanylethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 1774.55 g/mol, XLogP of 5.15, 52 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[3-(carboxymethylsulfanyl)propyl]-5-ethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]acetic acid;1-ethyl-3,5-bis[3-(3-oxobutan-2-ylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione;1-ethyl-3,5-bis[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione;1-ethyl-3,5-bis[3-(2-sulfanylethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 167671651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).