2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylacetyl)oxyethyl]-1,3,5-triazinan-1-yl]ethyl propanoate

C16H23N3O9S2 — CID 87103445

IUPAC2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylacetyl)oxyethyl]-1,3,5-triazinan-1-yl]ethyl propanoate
SMILESCCC(=O)OCCn1c(=O)n(CCOC(=O)CS)c(=O)n(CCOC(=O)CS)c1=O
InChIInChI=1S/C16H23N3O9S2/c1-2-11(20)26-6-3-17-14(23)18(4-7-27-12(21)9-29)16(25)19(15(17)24)5-8-28-13(22)10-30/h29-30H,2-10H2,1H3
InChIKeyHIDYHSNYWYDQSI-UHFFFAOYSA-N
MW465.51 g/mol
LogP-1.93
Rot. Bonds12

About 2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylacetyl)oxyethyl]-1,3,5-triazinan-1-yl]ethyl propanoate

2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylacetyl)oxyethyl]-1,3,5-triazinan-1-yl]ethyl propanoate (PubChem CID 87103445) has the molecular formula C16H23N3O9S2 and a molecular weight of 465.51 g/mol. Its IUPAC name is 2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylacetyl)oxyethyl]-1,3,5-triazinan-1-yl]ethyl propanoate.

Molecular Properties

Compound Name2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylacetyl)oxyethyl]-1,3,5-triazinan-1-yl]ethyl propanoate
PubChem CID87103445
Molecular FormulaC16H23N3O9S2
Molecular Weight465.51 g/mol
Exact Mass465.09
IUPAC Name2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylacetyl)oxyethyl]-1,3,5-triazinan-1-yl]ethyl propanoate
SMILESCCC(=O)OCCn1c(=O)n(CCOC(=O)CS)c(=O)n(CCOC(=O)CS)c1=O
InChIInChI=1S/C16H23N3O9S2/c1-2-11(20)26-6-3-17-14(23)18(4-7-27-12(21)9-29)16(25)19(15(17)24)5-8-28-13(22)10-30/h29-30H,2-10H2,1H3
InChIKeyHIDYHSNYWYDQSI-UHFFFAOYSA-N
XLogP-1.93
TPSA144.90 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 5-1.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylacetyl)oxyethyl]-1,3,5-triazinan-1-yl]ethyl propanoate?
The IUPAC name of 2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylacetyl)oxyethyl]-1,3,5-triazinan-1-yl]ethyl propanoate (CID 87103445) is 2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylacetyl)oxyethyl]-1,3,5-triazinan-1-yl]ethyl propanoate.
What is the SMILES notation for 2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylacetyl)oxyethyl]-1,3,5-triazinan-1-yl]ethyl propanoate?
The canonical SMILES for 2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylacetyl)oxyethyl]-1,3,5-triazinan-1-yl]ethyl propanoate is CCC(=O)OCCn1c(=O)n(CCOC(=O)CS)c(=O)n(CCOC(=O)CS)c1=O.
What is the InChIKey of 2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylacetyl)oxyethyl]-1,3,5-triazinan-1-yl]ethyl propanoate?
The InChIKey is HIDYHSNYWYDQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O9S2/c1-2-11(20)26-6-3-17-14(23)18(4-7-27-12(21)9-29)16(25)19(15(17)24)5-8-28-13(22)10-30/h29-30H,2-10H2,1H3.
What are the key properties of 2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylacetyl)oxyethyl]-1,3,5-triazinan-1-yl]ethyl propanoate?
2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylacetyl)oxyethyl]-1,3,5-triazinan-1-yl]ethyl propanoate has a molecular weight of 465.51 g/mol, XLogP of -1.93, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylacetyl)oxyethyl]-1,3,5-triazinan-1-yl]ethyl propanoate is sourced from PubChem (CID 87103445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).