2-[4-oxo-5-[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-oxadiazinan-3-yl]ethyl 3-sulfanylpropanoate

C13H22N2O6S2 — CID 90089561

IUPAC2-[4-oxo-5-[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-oxadiazinan-3-yl]ethyl 3-sulfanylpropanoate
SMILESO=C(CCS)OCCN1COCN(CCOC(=O)CCS)C1=O
InChIInChI=1S/C13H22N2O6S2/c16-11(1-7-22)20-5-3-14-9-19-10-15(13(14)18)4-6-21-12(17)2-8-23/h22-23H,1-10H2
InChIKeyWYIVKCCPPCETAA-UHFFFAOYSA-N
MW366.46 g/mol
LogP0.38
Rot. Bonds10

About 2-[4-oxo-5-[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-oxadiazinan-3-yl]ethyl 3-sulfanylpropanoate

2-[4-oxo-5-[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-oxadiazinan-3-yl]ethyl 3-sulfanylpropanoate (PubChem CID 90089561) has the molecular formula C13H22N2O6S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-[4-oxo-5-[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-oxadiazinan-3-yl]ethyl 3-sulfanylpropanoate.

Molecular Properties

Compound Name2-[4-oxo-5-[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-oxadiazinan-3-yl]ethyl 3-sulfanylpropanoate
PubChem CID90089561
Molecular FormulaC13H22N2O6S2
Molecular Weight366.46 g/mol
Exact Mass366.09
IUPAC Name2-[4-oxo-5-[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-oxadiazinan-3-yl]ethyl 3-sulfanylpropanoate
SMILESO=C(CCS)OCCN1COCN(CCOC(=O)CCS)C1=O
InChIInChI=1S/C13H22N2O6S2/c16-11(1-7-22)20-5-3-14-9-19-10-15(13(14)18)4-6-21-12(17)2-8-23/h22-23H,1-10H2
InChIKeyWYIVKCCPPCETAA-UHFFFAOYSA-N
XLogP0.38
TPSA85.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate;2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylpropanoate
CID 165041245
3-sulfanylpropyl 3-sulfanylpropanoate
CID 54539793
2-morpholin-4-ium-4-ylethyl 3-sulfanylpropanoate
CID 168757856
ethyl 3-sulfanylpropanoate
CID 21625
[3-(3-sulfanylbutanoyloxy)-2,2-bis(3-sulfanylbutanoyloxymethyl)propyl] 3-sulfanylbutanoate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate;[3-(3-sulfanylpropanoyloxy)-2-[[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate;2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylpropanoate
CID 159691983
trimethyl-[2-(3-sulfanylpropanoyloxy)ethyl]azanium
CID 168758094
azane;ethyl 3-sulfanylpropanoate;hydrate
CID 174908261
10-hydroxydecyl 3-sulfanylpropanoate
CID 88779381
bis(butyl 3-sulfanylpropanoate);zinc
CID 87181906
propane;3-sulfanylpropanoyloxymethyl 3-sulfanylpropanoate
CID 88805997
CID 132595858
CID 132595858
[5-(3-sulfanylpropanoyloxy)-3-(3-sulfanylpropanoyloxymethyl)pentyl] 3-sulfanylpropanoate
CID 14345371

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-5-[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-oxadiazinan-3-yl]ethyl 3-sulfanylpropanoate?
The IUPAC name of 2-[4-oxo-5-[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-oxadiazinan-3-yl]ethyl 3-sulfanylpropanoate (CID 90089561) is 2-[4-oxo-5-[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-oxadiazinan-3-yl]ethyl 3-sulfanylpropanoate.
What is the SMILES notation for 2-[4-oxo-5-[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-oxadiazinan-3-yl]ethyl 3-sulfanylpropanoate?
The canonical SMILES for 2-[4-oxo-5-[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-oxadiazinan-3-yl]ethyl 3-sulfanylpropanoate is O=C(CCS)OCCN1COCN(CCOC(=O)CCS)C1=O.
What is the InChIKey of 2-[4-oxo-5-[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-oxadiazinan-3-yl]ethyl 3-sulfanylpropanoate?
The InChIKey is WYIVKCCPPCETAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O6S2/c16-11(1-7-22)20-5-3-14-9-19-10-15(13(14)18)4-6-21-12(17)2-8-23/h22-23H,1-10H2.
What are the key properties of 2-[4-oxo-5-[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-oxadiazinan-3-yl]ethyl 3-sulfanylpropanoate?
2-[4-oxo-5-[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-oxadiazinan-3-yl]ethyl 3-sulfanylpropanoate has a molecular weight of 366.46 g/mol, XLogP of 0.38, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-5-[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-oxadiazinan-3-yl]ethyl 3-sulfanylpropanoate is sourced from PubChem (CID 90089561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).