1-ethyl-1-(3-methylbutan-2-yl)-2-methylsulfanyl-2H-1,3,5-triazin-1-ium

C11H22N3S+ — CID 67869336

IUPAC1-ethyl-1-(3-methylbutan-2-yl)-2-methylsulfanyl-2H-1,3,5-triazin-1-ium
SMILESCC[N+]1(C(C)C(C)C)C=NC=NC1SC
InChIInChI=1S/C11H22N3S/c1-6-14(10(4)9(2)3)8-12-7-13-11(14)15-5/h7-11H,6H2,1-5H3/q+1
InChIKeyOMSOEBSXPZKPLC-UHFFFAOYSA-N
MW228.38 g/mol
LogP2.58
Rot. Bonds4

About 1-ethyl-1-(3-methylbutan-2-yl)-2-methylsulfanyl-2H-1,3,5-triazin-1-ium

1-ethyl-1-(3-methylbutan-2-yl)-2-methylsulfanyl-2H-1,3,5-triazin-1-ium (PubChem CID 67869336) has the molecular formula C11H22N3S+ and a molecular weight of 228.38 g/mol. Its IUPAC name is 1-ethyl-1-(3-methylbutan-2-yl)-2-methylsulfanyl-2H-1,3,5-triazin-1-ium.

Molecular Properties

Compound Name1-ethyl-1-(3-methylbutan-2-yl)-2-methylsulfanyl-2H-1,3,5-triazin-1-ium
PubChem CID67869336
Molecular FormulaC11H22N3S+
Molecular Weight228.38 g/mol
Exact Mass228.15
IUPAC Name1-ethyl-1-(3-methylbutan-2-yl)-2-methylsulfanyl-2H-1,3,5-triazin-1-ium
SMILESCC[N+]1(C(C)C(C)C)C=NC=NC1SC
InChIInChI=1S/C11H22N3S/c1-6-14(10(4)9(2)3)8-12-7-13-11(14)15-5/h7-11H,6H2,1-5H3/q+1
InChIKeyOMSOEBSXPZKPLC-UHFFFAOYSA-N
XLogP2.58
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-(3-methylbutan-2-yl)-2-methylsulfanyl-2H-1,3,5-triazin-1-ium?
The IUPAC name of 1-ethyl-1-(3-methylbutan-2-yl)-2-methylsulfanyl-2H-1,3,5-triazin-1-ium (CID 67869336) is 1-ethyl-1-(3-methylbutan-2-yl)-2-methylsulfanyl-2H-1,3,5-triazin-1-ium.
What is the SMILES notation for 1-ethyl-1-(3-methylbutan-2-yl)-2-methylsulfanyl-2H-1,3,5-triazin-1-ium?
The canonical SMILES for 1-ethyl-1-(3-methylbutan-2-yl)-2-methylsulfanyl-2H-1,3,5-triazin-1-ium is CC[N+]1(C(C)C(C)C)C=NC=NC1SC.
What is the InChIKey of 1-ethyl-1-(3-methylbutan-2-yl)-2-methylsulfanyl-2H-1,3,5-triazin-1-ium?
The InChIKey is OMSOEBSXPZKPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N3S/c1-6-14(10(4)9(2)3)8-12-7-13-11(14)15-5/h7-11H,6H2,1-5H3/q+1.
What are the key properties of 1-ethyl-1-(3-methylbutan-2-yl)-2-methylsulfanyl-2H-1,3,5-triazin-1-ium?
1-ethyl-1-(3-methylbutan-2-yl)-2-methylsulfanyl-2H-1,3,5-triazin-1-ium has a molecular weight of 228.38 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-(3-methylbutan-2-yl)-2-methylsulfanyl-2H-1,3,5-triazin-1-ium is sourced from PubChem (CID 67869336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).