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

C21H33N3O9S3 — CID 129159658

IUPAC2-[2,4,6-trioxo-3,5-bis[2-(4-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 4-sulfanylbutanoate
SMILESO=C(CCCS)OCCn1c(=O)n(CCOC(=O)CCCS)c(=O)n(CCOC(=O)CCCS)c1=O
InChIInChI=1S/C21H33N3O9S3/c25-16(4-1-13-34)31-10-7-22-19(28)23(8-11-32-17(26)5-2-14-35)21(30)24(20(22)29)9-12-33-18(27)6-3-15-36/h34-36H,1-15H2
InChIKeyHUSILJVZDQJKTK-UHFFFAOYSA-N
MW567.71 g/mol
LogP-0.07
Rot. Bonds18

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

2-[2,4,6-trioxo-3,5-bis[2-(4-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 4-sulfanylbutanoate (PubChem CID 129159658) has the molecular formula C21H33N3O9S3 and a molecular weight of 567.71 g/mol. Its IUPAC name is 2-[2,4,6-trioxo-3,5-bis[2-(4-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 4-sulfanylbutanoate.

Molecular Properties

Compound Name2-[2,4,6-trioxo-3,5-bis[2-(4-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 4-sulfanylbutanoate
PubChem CID129159658
Molecular FormulaC21H33N3O9S3
Molecular Weight567.71 g/mol
Exact Mass567.14
IUPAC Name2-[2,4,6-trioxo-3,5-bis[2-(4-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 4-sulfanylbutanoate
SMILESO=C(CCCS)OCCn1c(=O)n(CCOC(=O)CCCS)c(=O)n(CCOC(=O)CCCS)c1=O
InChIInChI=1S/C21H33N3O9S3/c25-16(4-1-13-34)31-10-7-22-19(28)23(8-11-32-17(26)5-2-14-35)21(30)24(20(22)29)9-12-33-18(27)6-3-15-36/h34-36H,1-15H2
InChIKeyHUSILJVZDQJKTK-UHFFFAOYSA-N
XLogP-0.07
TPSA144.90 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.71
LogP ≤ 5-0.07
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-(4-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 4-sulfanylbutanoate?
The IUPAC name of 2-[2,4,6-trioxo-3,5-bis[2-(4-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 4-sulfanylbutanoate (CID 129159658) is 2-[2,4,6-trioxo-3,5-bis[2-(4-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 4-sulfanylbutanoate.
What is the SMILES notation for 2-[2,4,6-trioxo-3,5-bis[2-(4-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 4-sulfanylbutanoate?
The canonical SMILES for 2-[2,4,6-trioxo-3,5-bis[2-(4-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 4-sulfanylbutanoate is O=C(CCCS)OCCn1c(=O)n(CCOC(=O)CCCS)c(=O)n(CCOC(=O)CCCS)c1=O.
What is the InChIKey of 2-[2,4,6-trioxo-3,5-bis[2-(4-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 4-sulfanylbutanoate?
The InChIKey is HUSILJVZDQJKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O9S3/c25-16(4-1-13-34)31-10-7-22-19(28)23(8-11-32-17(26)5-2-14-35)21(30)24(20(22)29)9-12-33-18(27)6-3-15-36/h34-36H,1-15H2.
What are the key properties of 2-[2,4,6-trioxo-3,5-bis[2-(4-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 4-sulfanylbutanoate?
2-[2,4,6-trioxo-3,5-bis[2-(4-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 4-sulfanylbutanoate has a molecular weight of 567.71 g/mol, XLogP of -0.07, 18 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-(4-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 4-sulfanylbutanoate is sourced from PubChem (CID 129159658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).