5-(2-ethylhexyl)-1,3,5-triazinane-2-thione

C11H23N3S — CID 2931156

IUPAC5-(2-ethylhexyl)-1,3,5-triazinane-2-thione
SMILESCCCCC(CC)CN1CNC(=S)NC1
InChIInChI=1S/C11H23N3S/c1-3-5-6-10(4-2)7-14-8-12-11(15)13-9-14/h10H,3-9H2,1-2H3,(H2,12,13,15)
InChIKeyJKKYECRLZZIBHW-UHFFFAOYSA-N
MW229.39 g/mol
LogP1.90
Rot. Bonds6

About 5-(2-ethylhexyl)-1,3,5-triazinane-2-thione

5-(2-ethylhexyl)-1,3,5-triazinane-2-thione (PubChem CID 2931156) has the molecular formula C11H23N3S and a molecular weight of 229.39 g/mol. Its IUPAC name is 5-(2-ethylhexyl)-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-(2-ethylhexyl)-1,3,5-triazinane-2-thione
PubChem CID2931156
Molecular FormulaC11H23N3S
Molecular Weight229.39 g/mol
Exact Mass229.16
IUPAC Name5-(2-ethylhexyl)-1,3,5-triazinane-2-thione
SMILESCCCCC(CC)CN1CNC(=S)NC1
InChIInChI=1S/C11H23N3S/c1-3-5-6-10(4-2)7-14-8-12-11(15)13-9-14/h10H,3-9H2,1-2H3,(H2,12,13,15)
InChIKeyJKKYECRLZZIBHW-UHFFFAOYSA-N
XLogP1.90
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylhexyl)-1,3,5-triazinane-2-thione?
The IUPAC name of 5-(2-ethylhexyl)-1,3,5-triazinane-2-thione (CID 2931156) is 5-(2-ethylhexyl)-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-(2-ethylhexyl)-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-(2-ethylhexyl)-1,3,5-triazinane-2-thione is CCCCC(CC)CN1CNC(=S)NC1.
What is the InChIKey of 5-(2-ethylhexyl)-1,3,5-triazinane-2-thione?
The InChIKey is JKKYECRLZZIBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3S/c1-3-5-6-10(4-2)7-14-8-12-11(15)13-9-14/h10H,3-9H2,1-2H3,(H2,12,13,15).
What are the key properties of 5-(2-ethylhexyl)-1,3,5-triazinane-2-thione?
5-(2-ethylhexyl)-1,3,5-triazinane-2-thione has a molecular weight of 229.39 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylhexyl)-1,3,5-triazinane-2-thione is sourced from PubChem (CID 2931156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).