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

C15H27N3O3S3 — CID 59141603

IUPAC1,3,5-tris(2-sulfanylbutyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCC(S)Cn1c(=O)n(CC(S)CC)c(=O)n(CC(S)CC)c1=O
InChIInChI=1S/C15H27N3O3S3/c1-4-10(22)7-16-13(19)17(8-11(23)5-2)15(21)18(14(16)20)9-12(24)6-3/h10-12,22-24H,4-9H2,1-3H3
InChIKeyVMHGDZCKYQBMPF-UHFFFAOYSA-N
MW393.60 g/mol
LogP1.30
Rot. Bonds9

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

1,3,5-tris(2-sulfanylbutyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 59141603) has the molecular formula C15H27N3O3S3 and a molecular weight of 393.60 g/mol. Its IUPAC name is 1,3,5-tris(2-sulfanylbutyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris(2-sulfanylbutyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID59141603
Molecular FormulaC15H27N3O3S3
Molecular Weight393.60 g/mol
Exact Mass393.12
IUPAC Name1,3,5-tris(2-sulfanylbutyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCC(S)Cn1c(=O)n(CC(S)CC)c(=O)n(CC(S)CC)c1=O
InChIInChI=1S/C15H27N3O3S3/c1-4-10(22)7-16-13(19)17(8-11(23)5-2)15(21)18(14(16)20)9-12(24)6-3/h10-12,22-24H,4-9H2,1-3H3
InChIKeyVMHGDZCKYQBMPF-UHFFFAOYSA-N
XLogP1.30
TPSA66.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 51.30
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-sulfanylbutyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris(2-sulfanylbutyl)-1,3,5-triazinane-2,4,6-trione (CID 59141603) is 1,3,5-tris(2-sulfanylbutyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris(2-sulfanylbutyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris(2-sulfanylbutyl)-1,3,5-triazinane-2,4,6-trione is CCC(S)Cn1c(=O)n(CC(S)CC)c(=O)n(CC(S)CC)c1=O.
What is the InChIKey of 1,3,5-tris(2-sulfanylbutyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is VMHGDZCKYQBMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3S3/c1-4-10(22)7-16-13(19)17(8-11(23)5-2)15(21)18(14(16)20)9-12(24)6-3/h10-12,22-24H,4-9H2,1-3H3.
What are the key properties of 1,3,5-tris(2-sulfanylbutyl)-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris(2-sulfanylbutyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 393.60 g/mol, XLogP of 1.30, 9 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-sulfanylbutyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 59141603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).