2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl 3-sulfanylpropanoate

C8H11N3O5S — CID 87802221

IUPAC2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl 3-sulfanylpropanoate
SMILESO=C(CCS)OCCn1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H11N3O5S/c12-5(1-4-17)16-3-2-11-7(14)9-6(13)10-8(11)15/h17H,1-4H2,(H2,9,10,13,14,15)
InChIKeyAREZEMYDCPILKV-UHFFFAOYSA-N
MW261.26 g/mol
LogP-1.91
Rot. Bonds5

About 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl 3-sulfanylpropanoate

2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl 3-sulfanylpropanoate (PubChem CID 87802221) has the molecular formula C8H11N3O5S and a molecular weight of 261.26 g/mol. Its IUPAC name is 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl 3-sulfanylpropanoate.

Molecular Properties

Compound Name2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl 3-sulfanylpropanoate
PubChem CID87802221
Molecular FormulaC8H11N3O5S
Molecular Weight261.26 g/mol
Exact Mass261.04
IUPAC Name2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl 3-sulfanylpropanoate
SMILESO=C(CCS)OCCn1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H11N3O5S/c12-5(1-4-17)16-3-2-11-7(14)9-6(13)10-8(11)15/h17H,1-4H2,(H2,9,10,13,14,15)
InChIKeyAREZEMYDCPILKV-UHFFFAOYSA-N
XLogP-1.91
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 5-1.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-1,3,5-triazinan-1-yl)ethyl 3-sulfanylpropanoate?
The IUPAC name of 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl 3-sulfanylpropanoate (CID 87802221) is 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl 3-sulfanylpropanoate.
What is the SMILES notation for 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl 3-sulfanylpropanoate?
The canonical SMILES for 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl 3-sulfanylpropanoate is O=C(CCS)OCCn1c(=O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl 3-sulfanylpropanoate?
The InChIKey is AREZEMYDCPILKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O5S/c12-5(1-4-17)16-3-2-11-7(14)9-6(13)10-8(11)15/h17H,1-4H2,(H2,9,10,13,14,15).
What are the key properties of 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl 3-sulfanylpropanoate?
2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl 3-sulfanylpropanoate has a molecular weight of 261.26 g/mol, XLogP of -1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl 3-sulfanylpropanoate is sourced from PubChem (CID 87802221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).