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

C18H27N3O9S3 — CID 87199098

IUPAC2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylpropanoate
SMILESCC(S)C(=O)OCCn1c(=O)n(CCOC(=O)C(C)S)c(=O)n(CCOC(=O)C(C)S)c1=O
InChIInChI=1S/C18H27N3O9S3/c1-10(31)13(22)28-7-4-19-16(25)20(5-8-29-14(23)11(2)32)18(27)21(17(19)26)6-9-30-15(24)12(3)33/h10-12,31-33H,4-9H2,1-3H3
InChIKeyNDRUBFGIUDGNJV-UHFFFAOYSA-N
MW525.63 g/mol
LogP-1.24
Rot. Bonds12

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

2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylpropanoate (PubChem CID 87199098) has the molecular formula C18H27N3O9S3 and a molecular weight of 525.63 g/mol. Its IUPAC name is 2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylpropanoate.

Molecular Properties

Compound Name2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylpropanoate
PubChem CID87199098
Molecular FormulaC18H27N3O9S3
Molecular Weight525.63 g/mol
Exact Mass525.09
IUPAC Name2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylpropanoate
SMILESCC(S)C(=O)OCCn1c(=O)n(CCOC(=O)C(C)S)c(=O)n(CCOC(=O)C(C)S)c1=O
InChIInChI=1S/C18H27N3O9S3/c1-10(31)13(22)28-7-4-19-16(25)20(5-8-29-14(23)11(2)32)18(27)21(17(19)26)6-9-30-15(24)12(3)33/h10-12,31-33H,4-9H2,1-3H3
InChIKeyNDRUBFGIUDGNJV-UHFFFAOYSA-N
XLogP-1.24
TPSA144.90 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 5-1.24
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 2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylpropanoate?
The IUPAC name of 2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylpropanoate (CID 87199098) is 2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylpropanoate.
What is the SMILES notation for 2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylpropanoate?
The canonical SMILES for 2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylpropanoate is CC(S)C(=O)OCCn1c(=O)n(CCOC(=O)C(C)S)c(=O)n(CCOC(=O)C(C)S)c1=O.
What is the InChIKey of 2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylpropanoate?
The InChIKey is NDRUBFGIUDGNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O9S3/c1-10(31)13(22)28-7-4-19-16(25)20(5-8-29-14(23)11(2)32)18(27)21(17(19)26)6-9-30-15(24)12(3)33/h10-12,31-33H,4-9H2,1-3H3.
What are the key properties of 2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylpropanoate?
2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylpropanoate has a molecular weight of 525.63 g/mol, XLogP of -1.24, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylpropanoate is sourced from PubChem (CID 87199098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).