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

C7H11N3O3S2 — CID 126541127

IUPAC1,3-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1[nH]c(=O)n(CCS)c(=O)n1CCS
InChIInChI=1S/C7H11N3O3S2/c11-5-8-6(12)10(2-4-15)7(13)9(5)1-3-14/h14-15H,1-4H2,(H,8,11,12)
InChIKeyVNKAKBNSCZFJSL-UHFFFAOYSA-N
MW249.32 g/mol
LogP-1.44
Rot. Bonds4

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

1,3-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 126541127) has the molecular formula C7H11N3O3S2 and a molecular weight of 249.32 g/mol. Its IUPAC name is 1,3-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID126541127
Molecular FormulaC7H11N3O3S2
Molecular Weight249.32 g/mol
Exact Mass249.02
IUPAC Name1,3-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1[nH]c(=O)n(CCS)c(=O)n1CCS
InChIInChI=1S/C7H11N3O3S2/c11-5-8-6(12)10(2-4-15)7(13)9(5)1-3-14/h14-15H,1-4H2,(H,8,11,12)
InChIKeyVNKAKBNSCZFJSL-UHFFFAOYSA-N
XLogP-1.44
TPSA76.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 5-1.44
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 1,3-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione (CID 126541127) is 1,3-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione is O=c1[nH]c(=O)n(CCS)c(=O)n1CCS.
What is the InChIKey of 1,3-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is VNKAKBNSCZFJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3S2/c11-5-8-6(12)10(2-4-15)7(13)9(5)1-3-14/h14-15H,1-4H2,(H,8,11,12).
What are the key properties of 1,3-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione?
1,3-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 249.32 g/mol, XLogP of -1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 126541127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).