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

C21H27N3O9S3 — CID 23509178

IUPAC3-[2,4,6-trioxo-3,5-bis[3-(3-sulfanylidenepropanoyloxy)propyl]-1,3,5-triazinan-1-yl]propyl 3-sulfanylidenepropanoate
SMILESO=C(CC=S)OCCCn1c(=O)n(CCCOC(=O)CC=S)c(=O)n(CCCOC(=O)CC=S)c1=O
InChIInChI=1S/C21H27N3O9S3/c25-16(4-13-34)31-10-1-7-22-19(28)23(8-2-11-32-17(26)5-14-35)21(30)24(20(22)29)9-3-12-33-18(27)6-15-36/h13-15H,1-12H2
InChIKeyWNSJKEQOERJPBI-UHFFFAOYSA-N
MW561.66 g/mol
LogP0.14
Rot. Bonds18

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

3-[2,4,6-trioxo-3,5-bis[3-(3-sulfanylidenepropanoyloxy)propyl]-1,3,5-triazinan-1-yl]propyl 3-sulfanylidenepropanoate (PubChem CID 23509178) has the molecular formula C21H27N3O9S3 and a molecular weight of 561.66 g/mol. Its IUPAC name is 3-[2,4,6-trioxo-3,5-bis[3-(3-sulfanylidenepropanoyloxy)propyl]-1,3,5-triazinan-1-yl]propyl 3-sulfanylidenepropanoate.

Molecular Properties

Compound Name3-[2,4,6-trioxo-3,5-bis[3-(3-sulfanylidenepropanoyloxy)propyl]-1,3,5-triazinan-1-yl]propyl 3-sulfanylidenepropanoate
PubChem CID23509178
Molecular FormulaC21H27N3O9S3
Molecular Weight561.66 g/mol
Exact Mass561.09
IUPAC Name3-[2,4,6-trioxo-3,5-bis[3-(3-sulfanylidenepropanoyloxy)propyl]-1,3,5-triazinan-1-yl]propyl 3-sulfanylidenepropanoate
SMILESO=C(CC=S)OCCCn1c(=O)n(CCCOC(=O)CC=S)c(=O)n(CCCOC(=O)CC=S)c1=O
InChIInChI=1S/C21H27N3O9S3/c25-16(4-13-34)31-10-1-7-22-19(28)23(8-2-11-32-17(26)5-14-35)21(30)24(20(22)29)9-3-12-33-18(27)6-15-36/h13-15H,1-12H2
InChIKeyWNSJKEQOERJPBI-UHFFFAOYSA-N
XLogP0.14
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.66
LogP ≤ 50.14
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4,6-trioxo-3,5-bis[3-(3-sulfanylidenepropanoyloxy)propyl]-1,3,5-triazinan-1-yl]propyl 3-sulfanylidenepropanoate?
The IUPAC name of 3-[2,4,6-trioxo-3,5-bis[3-(3-sulfanylidenepropanoyloxy)propyl]-1,3,5-triazinan-1-yl]propyl 3-sulfanylidenepropanoate (CID 23509178) is 3-[2,4,6-trioxo-3,5-bis[3-(3-sulfanylidenepropanoyloxy)propyl]-1,3,5-triazinan-1-yl]propyl 3-sulfanylidenepropanoate.
What is the SMILES notation for 3-[2,4,6-trioxo-3,5-bis[3-(3-sulfanylidenepropanoyloxy)propyl]-1,3,5-triazinan-1-yl]propyl 3-sulfanylidenepropanoate?
The canonical SMILES for 3-[2,4,6-trioxo-3,5-bis[3-(3-sulfanylidenepropanoyloxy)propyl]-1,3,5-triazinan-1-yl]propyl 3-sulfanylidenepropanoate is O=C(CC=S)OCCCn1c(=O)n(CCCOC(=O)CC=S)c(=O)n(CCCOC(=O)CC=S)c1=O.
What is the InChIKey of 3-[2,4,6-trioxo-3,5-bis[3-(3-sulfanylidenepropanoyloxy)propyl]-1,3,5-triazinan-1-yl]propyl 3-sulfanylidenepropanoate?
The InChIKey is WNSJKEQOERJPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O9S3/c25-16(4-13-34)31-10-1-7-22-19(28)23(8-2-11-32-17(26)5-14-35)21(30)24(20(22)29)9-3-12-33-18(27)6-15-36/h13-15H,1-12H2.
What are the key properties of 3-[2,4,6-trioxo-3,5-bis[3-(3-sulfanylidenepropanoyloxy)propyl]-1,3,5-triazinan-1-yl]propyl 3-sulfanylidenepropanoate?
3-[2,4,6-trioxo-3,5-bis[3-(3-sulfanylidenepropanoyloxy)propyl]-1,3,5-triazinan-1-yl]propyl 3-sulfanylidenepropanoate has a molecular weight of 561.66 g/mol, XLogP of 0.14, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4,6-trioxo-3,5-bis[3-(3-sulfanylidenepropanoyloxy)propyl]-1,3,5-triazinan-1-yl]propyl 3-sulfanylidenepropanoate is sourced from PubChem (CID 23509178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).