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

C18H21N3O9S3 — CID 23509182

IUPAC2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylidenepropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylidenepropanoate
SMILESO=C(CC=S)OCCn1c(=O)n(CCOC(=O)CC=S)c(=O)n(CCOC(=O)CC=S)c1=O
InChIInChI=1S/C18H21N3O9S3/c22-13(1-10-31)28-7-4-19-16(25)20(5-8-29-14(23)2-11-32)18(27)21(17(19)26)6-9-30-15(24)3-12-33/h10-12H,1-9H2
InChIKeyYTZRIXAJVXXNTN-UHFFFAOYSA-N
MW519.58 g/mol
LogP-1.03
Rot. Bonds15

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

2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylidenepropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylidenepropanoate (PubChem CID 23509182) has the molecular formula C18H21N3O9S3 and a molecular weight of 519.58 g/mol. Its IUPAC name is 2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylidenepropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylidenepropanoate.

Molecular Properties

Compound Name2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylidenepropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylidenepropanoate
PubChem CID23509182
Molecular FormulaC18H21N3O9S3
Molecular Weight519.58 g/mol
Exact Mass519.04
IUPAC Name2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylidenepropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylidenepropanoate
SMILESO=C(CC=S)OCCn1c(=O)n(CCOC(=O)CC=S)c(=O)n(CCOC(=O)CC=S)c1=O
InChIInChI=1S/C18H21N3O9S3/c22-13(1-10-31)28-7-4-19-16(25)20(5-8-29-14(23)2-11-32)18(27)21(17(19)26)6-9-30-15(24)3-12-33/h10-12H,1-9H2
InChIKeyYTZRIXAJVXXNTN-UHFFFAOYSA-N
XLogP-1.03
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 5-1.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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-(3-sulfanylidenepropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylidenepropanoate?
The IUPAC name of 2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylidenepropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylidenepropanoate (CID 23509182) is 2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylidenepropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylidenepropanoate.
What is the SMILES notation for 2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylidenepropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylidenepropanoate?
The canonical SMILES for 2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylidenepropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylidenepropanoate is O=C(CC=S)OCCn1c(=O)n(CCOC(=O)CC=S)c(=O)n(CCOC(=O)CC=S)c1=O.
What is the InChIKey of 2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylidenepropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylidenepropanoate?
The InChIKey is YTZRIXAJVXXNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O9S3/c22-13(1-10-31)28-7-4-19-16(25)20(5-8-29-14(23)2-11-32)18(27)21(17(19)26)6-9-30-15(24)3-12-33/h10-12H,1-9H2.
What are the key properties of 2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylidenepropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylidenepropanoate?
2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylidenepropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylidenepropanoate has a molecular weight of 519.58 g/mol, XLogP of -1.03, 15 rotatable bonds, 0 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-(3-sulfanylidenepropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylidenepropanoate is sourced from PubChem (CID 23509182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).