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

C19H29N3O9S2 — CID 90206079

IUPAC2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl butanoate
SMILESCCCC(=O)OCCn1c(=O)n(CCOC(=O)CCS)c(=O)n(CCOC(=O)CCS)c1=O
InChIInChI=1S/C19H29N3O9S2/c1-2-3-14(23)29-9-6-20-17(26)21(7-10-30-15(24)4-12-32)19(28)22(18(20)27)8-11-31-16(25)5-13-33/h32-33H,2-13H2,1H3
InChIKeyUKHKFRNZWZLPOQ-UHFFFAOYSA-N
MW507.59 g/mol
LogP-0.76
Rot. Bonds15

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

2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl butanoate (PubChem CID 90206079) has the molecular formula C19H29N3O9S2 and a molecular weight of 507.59 g/mol. Its IUPAC name is 2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl butanoate.

Molecular Properties

Compound Name2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl butanoate
PubChem CID90206079
Molecular FormulaC19H29N3O9S2
Molecular Weight507.59 g/mol
Exact Mass507.13
IUPAC Name2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl butanoate
SMILESCCCC(=O)OCCn1c(=O)n(CCOC(=O)CCS)c(=O)n(CCOC(=O)CCS)c1=O
InChIInChI=1S/C19H29N3O9S2/c1-2-3-14(23)29-9-6-20-17(26)21(7-10-30-15(24)4-12-32)19(28)22(18(20)27)8-11-31-16(25)5-13-33/h32-33H,2-13H2,1H3
InChIKeyUKHKFRNZWZLPOQ-UHFFFAOYSA-N
XLogP-0.76
TPSA144.90 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl butanoate?
The IUPAC name of 2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl butanoate (CID 90206079) is 2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl butanoate.
What is the SMILES notation for 2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl butanoate?
The canonical SMILES for 2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl butanoate is CCCC(=O)OCCn1c(=O)n(CCOC(=O)CCS)c(=O)n(CCOC(=O)CCS)c1=O.
What is the InChIKey of 2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl butanoate?
The InChIKey is UKHKFRNZWZLPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O9S2/c1-2-3-14(23)29-9-6-20-17(26)21(7-10-30-15(24)4-12-32)19(28)22(18(20)27)8-11-31-16(25)5-13-33/h32-33H,2-13H2,1H3.
What are the key properties of 2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl butanoate?
2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl butanoate has a molecular weight of 507.59 g/mol, XLogP of -0.76, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl butanoate is sourced from PubChem (CID 90206079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).