S-[3-[3-(3-acetylsulfanylpropyl)-5-butyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] ethanethioate

C17H27N3O5S2 — CID 118335941

IUPACS-[3-[3-(3-acetylsulfanylpropyl)-5-butyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] ethanethioate
SMILESCCCCn1c(=O)n(CCCSC(C)=O)c(=O)n(CCCSC(C)=O)c1=O
InChIInChI=1S/C17H27N3O5S2/c1-4-5-8-18-15(23)19(9-6-11-26-13(2)21)17(25)20(16(18)24)10-7-12-27-14(3)22/h4-12H2,1-3H3
InChIKeyAFZHXXIEVOFDJX-UHFFFAOYSA-N
MW417.55 g/mol
LogP1.31
Rot. Bonds11

About S-[3-[3-(3-acetylsulfanylpropyl)-5-butyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] ethanethioate

S-[3-[3-(3-acetylsulfanylpropyl)-5-butyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] ethanethioate (PubChem CID 118335941) has the molecular formula C17H27N3O5S2 and a molecular weight of 417.55 g/mol. Its IUPAC name is S-[3-[3-(3-acetylsulfanylpropyl)-5-butyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[3-(3-acetylsulfanylpropyl)-5-butyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] ethanethioate
PubChem CID118335941
Molecular FormulaC17H27N3O5S2
Molecular Weight417.55 g/mol
Exact Mass417.14
IUPAC NameS-[3-[3-(3-acetylsulfanylpropyl)-5-butyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] ethanethioate
SMILESCCCCn1c(=O)n(CCCSC(C)=O)c(=O)n(CCCSC(C)=O)c1=O
InChIInChI=1S/C17H27N3O5S2/c1-4-5-8-18-15(23)19(9-6-11-26-13(2)21)17(25)20(16(18)24)10-7-12-27-14(3)22/h4-12H2,1-3H3
InChIKeyAFZHXXIEVOFDJX-UHFFFAOYSA-N
XLogP1.31
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3-[3-(3-acetylsulfanylpropyl)-5-butyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] ethanethioate?
The IUPAC name of S-[3-[3-(3-acetylsulfanylpropyl)-5-butyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] ethanethioate (CID 118335941) is S-[3-[3-(3-acetylsulfanylpropyl)-5-butyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] ethanethioate.
What is the SMILES notation for S-[3-[3-(3-acetylsulfanylpropyl)-5-butyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] ethanethioate?
The canonical SMILES for S-[3-[3-(3-acetylsulfanylpropyl)-5-butyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] ethanethioate is CCCCn1c(=O)n(CCCSC(C)=O)c(=O)n(CCCSC(C)=O)c1=O.
What is the InChIKey of S-[3-[3-(3-acetylsulfanylpropyl)-5-butyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] ethanethioate?
The InChIKey is AFZHXXIEVOFDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O5S2/c1-4-5-8-18-15(23)19(9-6-11-26-13(2)21)17(25)20(16(18)24)10-7-12-27-14(3)22/h4-12H2,1-3H3.
What are the key properties of S-[3-[3-(3-acetylsulfanylpropyl)-5-butyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] ethanethioate?
S-[3-[3-(3-acetylsulfanylpropyl)-5-butyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] ethanethioate has a molecular weight of 417.55 g/mol, XLogP of 1.31, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[3-(3-acetylsulfanylpropyl)-5-butyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] ethanethioate is sourced from PubChem (CID 118335941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).