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

C12H23N3O2S3 — CID 123478201

IUPAC1,3,5-tris(3-sulfanylpropyl)-1,3,5-triazinane-2,4-dione
SMILESO=C1N(CCCS)CN(CCCS)C(=O)N1CCCS
InChIInChI=1S/C12H23N3O2S3/c16-11-13(4-1-7-18)10-14(5-2-8-19)12(17)15(11)6-3-9-20/h18-20H,1-10H2
InChIKeyVKYDOOUFFREJLO-UHFFFAOYSA-N
MW337.54 g/mol
LogP2.06
Rot. Bonds9

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

1,3,5-tris(3-sulfanylpropyl)-1,3,5-triazinane-2,4-dione (PubChem CID 123478201) has the molecular formula C12H23N3O2S3 and a molecular weight of 337.54 g/mol. Its IUPAC name is 1,3,5-tris(3-sulfanylpropyl)-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name1,3,5-tris(3-sulfanylpropyl)-1,3,5-triazinane-2,4-dione
PubChem CID123478201
Molecular FormulaC12H23N3O2S3
Molecular Weight337.54 g/mol
Exact Mass337.10
IUPAC Name1,3,5-tris(3-sulfanylpropyl)-1,3,5-triazinane-2,4-dione
SMILESO=C1N(CCCS)CN(CCCS)C(=O)N1CCCS
InChIInChI=1S/C12H23N3O2S3/c16-11-13(4-1-7-18)10-14(5-2-8-19)12(17)15(11)6-3-9-20/h18-20H,1-10H2
InChIKeyVKYDOOUFFREJLO-UHFFFAOYSA-N
XLogP2.06
TPSA43.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.54
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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(3-sulfanylpropyl)-1,3,5-triazinane-2,4-dione?
The IUPAC name of 1,3,5-tris(3-sulfanylpropyl)-1,3,5-triazinane-2,4-dione (CID 123478201) is 1,3,5-tris(3-sulfanylpropyl)-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 1,3,5-tris(3-sulfanylpropyl)-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 1,3,5-tris(3-sulfanylpropyl)-1,3,5-triazinane-2,4-dione is O=C1N(CCCS)CN(CCCS)C(=O)N1CCCS.
What is the InChIKey of 1,3,5-tris(3-sulfanylpropyl)-1,3,5-triazinane-2,4-dione?
The InChIKey is VKYDOOUFFREJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S3/c16-11-13(4-1-7-18)10-14(5-2-8-19)12(17)15(11)6-3-9-20/h18-20H,1-10H2.
What are the key properties of 1,3,5-tris(3-sulfanylpropyl)-1,3,5-triazinane-2,4-dione?
1,3,5-tris(3-sulfanylpropyl)-1,3,5-triazinane-2,4-dione has a molecular weight of 337.54 g/mol, XLogP of 2.06, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(3-sulfanylpropyl)-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 123478201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).