1-[2,4,6-trioxo-3,5-bis[1-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylpropanoate

C18H27N3O9S3 — CID 140547845

IUPAC1-[2,4,6-trioxo-3,5-bis[1-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylpropanoate
SMILESCC(S)C(=O)OC(C)n1c(=O)n(C(C)OC(=O)C(C)S)c(=O)n(C(C)OC(=O)C(C)S)c1=O
InChIInChI=1S/C18H27N3O9S3/c1-7(31)13(22)28-10(4)19-16(25)20(11(5)29-14(23)8(2)32)18(27)21(17(19)26)12(6)30-15(24)9(3)33/h7-12,31-33H,1-6H3
InChIKeyZYXGCRDXAUHMQI-UHFFFAOYSA-N
MW525.63 g/mol
LogP0.31
Rot. Bonds9

About 1-[2,4,6-trioxo-3,5-bis[1-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylpropanoate

1-[2,4,6-trioxo-3,5-bis[1-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylpropanoate (PubChem CID 140547845) has the molecular formula C18H27N3O9S3 and a molecular weight of 525.63 g/mol. Its IUPAC name is 1-[2,4,6-trioxo-3,5-bis[1-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylpropanoate.

Molecular Properties

Compound Name1-[2,4,6-trioxo-3,5-bis[1-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylpropanoate
PubChem CID140547845
Molecular FormulaC18H27N3O9S3
Molecular Weight525.63 g/mol
Exact Mass525.09
IUPAC Name1-[2,4,6-trioxo-3,5-bis[1-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylpropanoate
SMILESCC(S)C(=O)OC(C)n1c(=O)n(C(C)OC(=O)C(C)S)c(=O)n(C(C)OC(=O)C(C)S)c1=O
InChIInChI=1S/C18H27N3O9S3/c1-7(31)13(22)28-10(4)19-16(25)20(11(5)29-14(23)8(2)32)18(27)21(17(19)26)12(6)30-15(24)9(3)33/h7-12,31-33H,1-6H3
InChIKeyZYXGCRDXAUHMQI-UHFFFAOYSA-N
XLogP0.31
TPSA144.90 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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 1-[2,4,6-trioxo-3,5-bis[1-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylpropanoate?
The IUPAC name of 1-[2,4,6-trioxo-3,5-bis[1-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylpropanoate (CID 140547845) is 1-[2,4,6-trioxo-3,5-bis[1-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylpropanoate.
What is the SMILES notation for 1-[2,4,6-trioxo-3,5-bis[1-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylpropanoate?
The canonical SMILES for 1-[2,4,6-trioxo-3,5-bis[1-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylpropanoate is CC(S)C(=O)OC(C)n1c(=O)n(C(C)OC(=O)C(C)S)c(=O)n(C(C)OC(=O)C(C)S)c1=O.
What is the InChIKey of 1-[2,4,6-trioxo-3,5-bis[1-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylpropanoate?
The InChIKey is ZYXGCRDXAUHMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O9S3/c1-7(31)13(22)28-10(4)19-16(25)20(11(5)29-14(23)8(2)32)18(27)21(17(19)26)12(6)30-15(24)9(3)33/h7-12,31-33H,1-6H3.
What are the key properties of 1-[2,4,6-trioxo-3,5-bis[1-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylpropanoate?
1-[2,4,6-trioxo-3,5-bis[1-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylpropanoate has a molecular weight of 525.63 g/mol, XLogP of 0.31, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4,6-trioxo-3,5-bis[1-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylpropanoate is sourced from PubChem (CID 140547845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).