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

C6H9N3O3S3 — CID 22421338

IUPAC1-[3,3,3-tris(sulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1[nH]c(=O)n(CCC(S)(S)S)c(=O)[nH]1
InChIInChI=1S/C6H9N3O3S3/c10-3-7-4(11)9(5(12)8-3)2-1-6(13,14)15/h13-15H,1-2H2,(H2,7,8,10,11,12)
InChIKeyQGHCRDOCLFIJFP-UHFFFAOYSA-N
MW267.36 g/mol
LogP-0.94
Rot. Bonds3

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

1-[3,3,3-tris(sulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 22421338) has the molecular formula C6H9N3O3S3 and a molecular weight of 267.36 g/mol. Its IUPAC name is 1-[3,3,3-tris(sulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[3,3,3-tris(sulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID22421338
Molecular FormulaC6H9N3O3S3
Molecular Weight267.36 g/mol
Exact Mass266.98
IUPAC Name1-[3,3,3-tris(sulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1[nH]c(=O)n(CCC(S)(S)S)c(=O)[nH]1
InChIInChI=1S/C6H9N3O3S3/c10-3-7-4(11)9(5(12)8-3)2-1-6(13,14)15/h13-15H,1-2H2,(H2,7,8,10,11,12)
InChIKeyQGHCRDOCLFIJFP-UHFFFAOYSA-N
XLogP-0.94
TPSA87.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 5-0.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,3,3-tris(sulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[3,3,3-tris(sulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione (CID 22421338) is 1-[3,3,3-tris(sulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[3,3,3-tris(sulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[3,3,3-tris(sulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione is O=c1[nH]c(=O)n(CCC(S)(S)S)c(=O)[nH]1.
What is the InChIKey of 1-[3,3,3-tris(sulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is QGHCRDOCLFIJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3S3/c10-3-7-4(11)9(5(12)8-3)2-1-6(13,14)15/h13-15H,1-2H2,(H2,7,8,10,11,12).
What are the key properties of 1-[3,3,3-tris(sulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione?
1-[3,3,3-tris(sulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 267.36 g/mol, XLogP of -0.94, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3,3-tris(sulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 22421338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).