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

C12H21N3O3S3 — CID 59141586

IUPAC1,3,5-tris(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
SMILESCC(S)Cn1c(=O)n(CC(C)S)c(=O)n(CC(C)S)c1=O
InChIInChI=1S/C12H21N3O3S3/c1-7(19)4-13-10(16)14(5-8(2)20)12(18)15(11(13)17)6-9(3)21/h7-9,19-21H,4-6H2,1-3H3
InChIKeyKDFOCHYJDVCEPV-UHFFFAOYSA-N
MW351.52 g/mol
LogP0.13
Rot. Bonds6

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

1,3,5-tris(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 59141586) has the molecular formula C12H21N3O3S3 and a molecular weight of 351.52 g/mol. Its IUPAC name is 1,3,5-tris(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID59141586
Molecular FormulaC12H21N3O3S3
Molecular Weight351.52 g/mol
Exact Mass351.07
IUPAC Name1,3,5-tris(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
SMILESCC(S)Cn1c(=O)n(CC(C)S)c(=O)n(CC(C)S)c1=O
InChIInChI=1S/C12H21N3O3S3/c1-7(19)4-13-10(16)14(5-8(2)20)12(18)15(11(13)17)6-9(3)21/h7-9,19-21H,4-6H2,1-3H3
InChIKeyKDFOCHYJDVCEPV-UHFFFAOYSA-N
XLogP0.13
TPSA66.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 50.13
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-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione (CID 59141586) is 1,3,5-tris(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione is CC(S)Cn1c(=O)n(CC(C)S)c(=O)n(CC(C)S)c1=O.
What is the InChIKey of 1,3,5-tris(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is KDFOCHYJDVCEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S3/c1-7(19)4-13-10(16)14(5-8(2)20)12(18)15(11(13)17)6-9(3)21/h7-9,19-21H,4-6H2,1-3H3.
What are the key properties of 1,3,5-tris(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 351.52 g/mol, XLogP of 0.13, 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-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 59141586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).