2-[2,4,6-trioxo-3,5-bis[2-[2-(sulfanylmethyl)butanoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl 2-(sulfanylmethyl)butanoate

C24H39N3O9S3 — CID 88548297

IUPAC2-[2,4,6-trioxo-3,5-bis[2-[2-(sulfanylmethyl)butanoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl 2-(sulfanylmethyl)butanoate
SMILESCCC(CS)C(=O)OCCn1c(=O)n(CCOC(=O)C(CC)CS)c(=O)n(CCOC(=O)C(CC)CS)c1=O
InChIInChI=1S/C24H39N3O9S3/c1-4-16(13-37)19(28)34-10-7-25-22(31)26(8-11-35-20(29)17(5-2)14-38)24(33)27(23(25)32)9-12-36-21(30)18(6-3)15-39/h16-18,37-39H,4-15H2,1-3H3
InChIKeyQCUBDBITAKSDQD-UHFFFAOYSA-N
MW609.79 g/mol
LogP0.67
Rot. Bonds18

About 2-[2,4,6-trioxo-3,5-bis[2-[2-(sulfanylmethyl)butanoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl 2-(sulfanylmethyl)butanoate

2-[2,4,6-trioxo-3,5-bis[2-[2-(sulfanylmethyl)butanoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl 2-(sulfanylmethyl)butanoate (PubChem CID 88548297) has the molecular formula C24H39N3O9S3 and a molecular weight of 609.79 g/mol. Its IUPAC name is 2-[2,4,6-trioxo-3,5-bis[2-[2-(sulfanylmethyl)butanoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl 2-(sulfanylmethyl)butanoate.

Molecular Properties

Compound Name2-[2,4,6-trioxo-3,5-bis[2-[2-(sulfanylmethyl)butanoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl 2-(sulfanylmethyl)butanoate
PubChem CID88548297
Molecular FormulaC24H39N3O9S3
Molecular Weight609.79 g/mol
Exact Mass609.18
IUPAC Name2-[2,4,6-trioxo-3,5-bis[2-[2-(sulfanylmethyl)butanoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl 2-(sulfanylmethyl)butanoate
SMILESCCC(CS)C(=O)OCCn1c(=O)n(CCOC(=O)C(CC)CS)c(=O)n(CCOC(=O)C(CC)CS)c1=O
InChIInChI=1S/C24H39N3O9S3/c1-4-16(13-37)19(28)34-10-7-25-22(31)26(8-11-35-20(29)17(5-2)14-38)24(33)27(23(25)32)9-12-36-21(30)18(6-3)15-39/h16-18,37-39H,4-15H2,1-3H3
InChIKeyQCUBDBITAKSDQD-UHFFFAOYSA-N
XLogP0.67
TPSA144.90 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.79
LogP ≤ 50.67
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-(sulfanylmethyl)butanoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl 2-(sulfanylmethyl)butanoate?
The IUPAC name of 2-[2,4,6-trioxo-3,5-bis[2-[2-(sulfanylmethyl)butanoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl 2-(sulfanylmethyl)butanoate (CID 88548297) is 2-[2,4,6-trioxo-3,5-bis[2-[2-(sulfanylmethyl)butanoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl 2-(sulfanylmethyl)butanoate.
What is the SMILES notation for 2-[2,4,6-trioxo-3,5-bis[2-[2-(sulfanylmethyl)butanoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl 2-(sulfanylmethyl)butanoate?
The canonical SMILES for 2-[2,4,6-trioxo-3,5-bis[2-[2-(sulfanylmethyl)butanoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl 2-(sulfanylmethyl)butanoate is CCC(CS)C(=O)OCCn1c(=O)n(CCOC(=O)C(CC)CS)c(=O)n(CCOC(=O)C(CC)CS)c1=O.
What is the InChIKey of 2-[2,4,6-trioxo-3,5-bis[2-[2-(sulfanylmethyl)butanoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl 2-(sulfanylmethyl)butanoate?
The InChIKey is QCUBDBITAKSDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O9S3/c1-4-16(13-37)19(28)34-10-7-25-22(31)26(8-11-35-20(29)17(5-2)14-38)24(33)27(23(25)32)9-12-36-21(30)18(6-3)15-39/h16-18,37-39H,4-15H2,1-3H3.
What are the key properties of 2-[2,4,6-trioxo-3,5-bis[2-[2-(sulfanylmethyl)butanoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl 2-(sulfanylmethyl)butanoate?
2-[2,4,6-trioxo-3,5-bis[2-[2-(sulfanylmethyl)butanoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl 2-(sulfanylmethyl)butanoate has a molecular weight of 609.79 g/mol, XLogP of 0.67, 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-[2-(sulfanylmethyl)butanoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl 2-(sulfanylmethyl)butanoate is sourced from PubChem (CID 88548297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).