[2,4,6-trioxo-3,5-bis(3-sulfanylpropanoyloxymethyl)-1,3,5-triazinan-1-yl]methyl butanoate

C16H23N3O9S2 — CID 58029173

IUPAC[2,4,6-trioxo-3,5-bis(3-sulfanylpropanoyloxymethyl)-1,3,5-triazinan-1-yl]methyl butanoate
SMILESCCCC(=O)OCn1c(=O)n(COC(=O)CCS)c(=O)n(COC(=O)CCS)c1=O
InChIInChI=1S/C16H23N3O9S2/c1-2-3-11(20)26-8-17-14(23)18(9-27-12(21)4-6-29)16(25)19(15(17)24)10-28-13(22)5-7-30/h29-30H,2-10H2,1H3
InChIKeyJQSQEEJGXHRURH-UHFFFAOYSA-N
MW465.51 g/mol
LogP-0.89
Rot. Bonds12

About [2,4,6-trioxo-3,5-bis(3-sulfanylpropanoyloxymethyl)-1,3,5-triazinan-1-yl]methyl butanoate

[2,4,6-trioxo-3,5-bis(3-sulfanylpropanoyloxymethyl)-1,3,5-triazinan-1-yl]methyl butanoate (PubChem CID 58029173) has the molecular formula C16H23N3O9S2 and a molecular weight of 465.51 g/mol. Its IUPAC name is [2,4,6-trioxo-3,5-bis(3-sulfanylpropanoyloxymethyl)-1,3,5-triazinan-1-yl]methyl butanoate.

Molecular Properties

Compound Name[2,4,6-trioxo-3,5-bis(3-sulfanylpropanoyloxymethyl)-1,3,5-triazinan-1-yl]methyl butanoate
PubChem CID58029173
Molecular FormulaC16H23N3O9S2
Molecular Weight465.51 g/mol
Exact Mass465.09
IUPAC Name[2,4,6-trioxo-3,5-bis(3-sulfanylpropanoyloxymethyl)-1,3,5-triazinan-1-yl]methyl butanoate
SMILESCCCC(=O)OCn1c(=O)n(COC(=O)CCS)c(=O)n(COC(=O)CCS)c1=O
InChIInChI=1S/C16H23N3O9S2/c1-2-3-11(20)26-8-17-14(23)18(9-27-12(21)4-6-29)16(25)19(15(17)24)10-28-13(22)5-7-30/h29-30H,2-10H2,1H3
InChIKeyJQSQEEJGXHRURH-UHFFFAOYSA-N
XLogP-0.89
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 ≤ 5-0.89
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 [2,4,6-trioxo-3,5-bis(3-sulfanylpropanoyloxymethyl)-1,3,5-triazinan-1-yl]methyl butanoate?
The IUPAC name of [2,4,6-trioxo-3,5-bis(3-sulfanylpropanoyloxymethyl)-1,3,5-triazinan-1-yl]methyl butanoate (CID 58029173) is [2,4,6-trioxo-3,5-bis(3-sulfanylpropanoyloxymethyl)-1,3,5-triazinan-1-yl]methyl butanoate.
What is the SMILES notation for [2,4,6-trioxo-3,5-bis(3-sulfanylpropanoyloxymethyl)-1,3,5-triazinan-1-yl]methyl butanoate?
The canonical SMILES for [2,4,6-trioxo-3,5-bis(3-sulfanylpropanoyloxymethyl)-1,3,5-triazinan-1-yl]methyl butanoate is CCCC(=O)OCn1c(=O)n(COC(=O)CCS)c(=O)n(COC(=O)CCS)c1=O.
What is the InChIKey of [2,4,6-trioxo-3,5-bis(3-sulfanylpropanoyloxymethyl)-1,3,5-triazinan-1-yl]methyl butanoate?
The InChIKey is JQSQEEJGXHRURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O9S2/c1-2-3-11(20)26-8-17-14(23)18(9-27-12(21)4-6-29)16(25)19(15(17)24)10-28-13(22)5-7-30/h29-30H,2-10H2,1H3.
What are the key properties of [2,4,6-trioxo-3,5-bis(3-sulfanylpropanoyloxymethyl)-1,3,5-triazinan-1-yl]methyl butanoate?
[2,4,6-trioxo-3,5-bis(3-sulfanylpropanoyloxymethyl)-1,3,5-triazinan-1-yl]methyl butanoate has a molecular weight of 465.51 g/mol, XLogP of -0.89, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4,6-trioxo-3,5-bis(3-sulfanylpropanoyloxymethyl)-1,3,5-triazinan-1-yl]methyl butanoate is sourced from PubChem (CID 58029173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).