1,3,5-tris(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione

C9H15N3O3S3 — CID 22556293

IUPAC1,3,5-tris(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCS)c(=O)n(CCS)c(=O)n1CCS
InChIInChI=1S/C9H15N3O3S3/c13-7-10(1-4-16)8(14)12(3-6-18)9(15)11(7)2-5-17/h16-18H,1-6H2
InChIKeyGLUUNQWVPRUADO-UHFFFAOYSA-N
MW309.44 g/mol
LogP-1.04
Rot. Bonds6

About 1,3,5-tris(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione

1,3,5-tris(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 22556293) has the molecular formula C9H15N3O3S3 and a molecular weight of 309.44 g/mol. Its IUPAC name is 1,3,5-tris(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID22556293
Molecular FormulaC9H15N3O3S3
Molecular Weight309.44 g/mol
Exact Mass309.03
IUPAC Name1,3,5-tris(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCS)c(=O)n(CCS)c(=O)n1CCS
InChIInChI=1S/C9H15N3O3S3/c13-7-10(1-4-16)8(14)12(3-6-18)9(15)11(7)2-5-17/h16-18H,1-6H2
InChIKeyGLUUNQWVPRUADO-UHFFFAOYSA-N
XLogP-1.04
TPSA66.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 1,3,5-tris(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione (CID 22556293) is 1,3,5-tris(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione is O=c1n(CCS)c(=O)n(CCS)c(=O)n1CCS.
What is the InChIKey of 1,3,5-tris(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is GLUUNQWVPRUADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3S3/c13-7-10(1-4-16)8(14)12(3-6-18)9(15)11(7)2-5-17/h16-18H,1-6H2.
What are the key properties of 1,3,5-tris(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 309.44 g/mol, XLogP of -1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 22556293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).