1,3,5-tris[3-(2-sulfanylethoxy)propyl]-1,3,5-triazinane-2,4,6-trione

C18H33N3O6S3 — CID 176684186

IUPAC1,3,5-tris[3-(2-sulfanylethoxy)propyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCCOCCS)c(=O)n(CCCOCCS)c(=O)n1CCCOCCS
InChIInChI=1S/C18H33N3O6S3/c22-16-19(4-1-7-25-10-13-28)17(23)21(6-3-9-27-12-15-30)18(24)20(16)5-2-8-26-11-14-29/h28-30H,1-15H2
InChIKeyMQMZTMMKYCVRGE-UHFFFAOYSA-N
MW483.68 g/mol
LogP0.18
Rot. Bonds18

About 1,3,5-tris[3-(2-sulfanylethoxy)propyl]-1,3,5-triazinane-2,4,6-trione

1,3,5-tris[3-(2-sulfanylethoxy)propyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 176684186) has the molecular formula C18H33N3O6S3 and a molecular weight of 483.68 g/mol. Its IUPAC name is 1,3,5-tris[3-(2-sulfanylethoxy)propyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris[3-(2-sulfanylethoxy)propyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID176684186
Molecular FormulaC18H33N3O6S3
Molecular Weight483.68 g/mol
Exact Mass483.15
IUPAC Name1,3,5-tris[3-(2-sulfanylethoxy)propyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCCOCCS)c(=O)n(CCCOCCS)c(=O)n1CCCOCCS
InChIInChI=1S/C18H33N3O6S3/c22-16-19(4-1-7-25-10-13-28)17(23)21(6-3-9-27-12-15-30)18(24)20(16)5-2-8-26-11-14-29/h28-30H,1-15H2
InChIKeyMQMZTMMKYCVRGE-UHFFFAOYSA-N
XLogP0.18
TPSA93.69 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.68
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[3-(2-sulfanylethoxy)propyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris[3-(2-sulfanylethoxy)propyl]-1,3,5-triazinane-2,4,6-trione (CID 176684186) is 1,3,5-tris[3-(2-sulfanylethoxy)propyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris[3-(2-sulfanylethoxy)propyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris[3-(2-sulfanylethoxy)propyl]-1,3,5-triazinane-2,4,6-trione is O=c1n(CCCOCCS)c(=O)n(CCCOCCS)c(=O)n1CCCOCCS.
What is the InChIKey of 1,3,5-tris[3-(2-sulfanylethoxy)propyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is MQMZTMMKYCVRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O6S3/c22-16-19(4-1-7-25-10-13-28)17(23)21(6-3-9-27-12-15-30)18(24)20(16)5-2-8-26-11-14-29/h28-30H,1-15H2.
What are the key properties of 1,3,5-tris[3-(2-sulfanylethoxy)propyl]-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris[3-(2-sulfanylethoxy)propyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 483.68 g/mol, XLogP of 0.18, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[3-(2-sulfanylethoxy)propyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 176684186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).