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

C18H33N3O3S6 — CID 130194361

IUPAC1,3,5-tris[3-(2-sulfanylethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCCSCCS)c(=O)n(CCCSCCS)c(=O)n1CCCSCCS
InChIInChI=1S/C18H33N3O3S6/c22-16-19(4-1-10-28-13-7-25)17(23)21(6-3-12-30-15-9-27)18(24)20(16)5-2-11-29-14-8-26/h25-27H,1-15H2
InChIKeyPCLQFUKMNVHDAE-UHFFFAOYSA-N
MW531.88 g/mol
LogP2.33
Rot. Bonds18

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

1,3,5-tris[3-(2-sulfanylethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 130194361) has the molecular formula C18H33N3O3S6 and a molecular weight of 531.88 g/mol. Its IUPAC name is 1,3,5-tris[3-(2-sulfanylethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris[3-(2-sulfanylethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID130194361
Molecular FormulaC18H33N3O3S6
Molecular Weight531.88 g/mol
Exact Mass531.08
IUPAC Name1,3,5-tris[3-(2-sulfanylethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCCSCCS)c(=O)n(CCCSCCS)c(=O)n1CCCSCCS
InChIInChI=1S/C18H33N3O3S6/c22-16-19(4-1-10-28-13-7-25)17(23)21(6-3-12-30-15-9-27)18(24)20(16)5-2-11-29-14-8-26/h25-27H,1-15H2
InChIKeyPCLQFUKMNVHDAE-UHFFFAOYSA-N
XLogP2.33
TPSA66.00 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.88
LogP ≤ 52.33
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-sulfanylethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris[3-(2-sulfanylethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione (CID 130194361) is 1,3,5-tris[3-(2-sulfanylethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris[3-(2-sulfanylethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris[3-(2-sulfanylethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione is O=c1n(CCCSCCS)c(=O)n(CCCSCCS)c(=O)n1CCCSCCS.
What is the InChIKey of 1,3,5-tris[3-(2-sulfanylethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is PCLQFUKMNVHDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O3S6/c22-16-19(4-1-10-28-13-7-25)17(23)21(6-3-12-30-15-9-27)18(24)20(16)5-2-11-29-14-8-26/h25-27H,1-15H2.
What are the key properties of 1,3,5-tris[3-(2-sulfanylethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris[3-(2-sulfanylethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 531.88 g/mol, XLogP of 2.33, 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-sulfanylethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 130194361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).