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

C21H33N3O9S3 — CID 90302312

IUPAC2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylbutanoate
SMILESCCC(S)C(=O)OCCn1c(=O)n(CCOC(=O)C(S)CC)c(=O)n(CCOC(=O)C(S)CC)c1=O
InChIInChI=1S/C21H33N3O9S3/c1-4-13(34)16(25)31-10-7-22-19(28)23(8-11-32-17(26)14(35)5-2)21(30)24(20(22)29)9-12-33-18(27)15(36)6-3/h13-15,34-36H,4-12H2,1-3H3
InChIKeyQAPMUMJVHDZQET-UHFFFAOYSA-N
MW567.71 g/mol
LogP-0.07
Rot. Bonds15

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

2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylbutanoate (PubChem CID 90302312) 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-(2-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylbutanoate.

Molecular Properties

Compound Name2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylbutanoate
PubChem CID90302312
Molecular FormulaC21H33N3O9S3
Molecular Weight567.71 g/mol
Exact Mass567.14
IUPAC Name2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylbutanoate
SMILESCCC(S)C(=O)OCCn1c(=O)n(CCOC(=O)C(S)CC)c(=O)n(CCOC(=O)C(S)CC)c1=O
InChIInChI=1S/C21H33N3O9S3/c1-4-13(34)16(25)31-10-7-22-19(28)23(8-11-32-17(26)14(35)5-2)21(30)24(20(22)29)9-12-33-18(27)15(36)6-3/h13-15,34-36H,4-12H2,1-3H3
InChIKeyQAPMUMJVHDZQET-UHFFFAOYSA-N
XLogP-0.07
TPSA144.90 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
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-(2-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylbutanoate?
The IUPAC name of 2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylbutanoate (CID 90302312) is 2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylbutanoate.
What is the SMILES notation for 2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylbutanoate?
The canonical SMILES for 2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylbutanoate is CCC(S)C(=O)OCCn1c(=O)n(CCOC(=O)C(S)CC)c(=O)n(CCOC(=O)C(S)CC)c1=O.
What is the InChIKey of 2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylbutanoate?
The InChIKey is QAPMUMJVHDZQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O9S3/c1-4-13(34)16(25)31-10-7-22-19(28)23(8-11-32-17(26)14(35)5-2)21(30)24(20(22)29)9-12-33-18(27)15(36)6-3/h13-15,34-36H,4-12H2,1-3H3.
What are the key properties of 2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylbutanoate?
2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylbutanoate has a molecular weight of 567.71 g/mol, XLogP of -0.07, 15 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-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylbutanoate is sourced from PubChem (CID 90302312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).