1-tert-butyl-1-ethyl-6-methylsulfanyl-2H-1,3,5-triazin-1-ium

C10H20N3S+ — CID 123142808

IUPAC1-tert-butyl-1-ethyl-6-methylsulfanyl-2H-1,3,5-triazin-1-ium
SMILESCC[N+]1(C(C)(C)C)CN=CN=C1SC
InChIInChI=1S/C10H20N3S/c1-6-13(10(2,3)4)8-11-7-12-9(13)14-5/h7H,6,8H2,1-5H3/q+1
InChIKeyOECJLDCZNVELHZ-UHFFFAOYSA-N
MW214.36 g/mol
LogP2.34
Rot. Bonds1

About 1-tert-butyl-1-ethyl-6-methylsulfanyl-2H-1,3,5-triazin-1-ium

1-tert-butyl-1-ethyl-6-methylsulfanyl-2H-1,3,5-triazin-1-ium (PubChem CID 123142808) has the molecular formula C10H20N3S+ and a molecular weight of 214.36 g/mol. Its IUPAC name is 1-tert-butyl-1-ethyl-6-methylsulfanyl-2H-1,3,5-triazin-1-ium.

Molecular Properties

Compound Name1-tert-butyl-1-ethyl-6-methylsulfanyl-2H-1,3,5-triazin-1-ium
PubChem CID123142808
Molecular FormulaC10H20N3S+
Molecular Weight214.36 g/mol
Exact Mass214.14
IUPAC Name1-tert-butyl-1-ethyl-6-methylsulfanyl-2H-1,3,5-triazin-1-ium
SMILESCC[N+]1(C(C)(C)C)CN=CN=C1SC
InChIInChI=1S/C10H20N3S/c1-6-13(10(2,3)4)8-11-7-12-9(13)14-5/h7H,6,8H2,1-5H3/q+1
InChIKeyOECJLDCZNVELHZ-UHFFFAOYSA-N
XLogP2.34
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.36
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-1-ethyl-6-methylsulfanyl-2H-1,3,5-triazin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

N-(1,1-dimethyl-ethyl)-N'ethyl-6(methylthio)-S-triazine
CID 129731761
1-tert-butyl-1-ethyl-2-methylsulfanyl-2H-1,3,5-triazin-1-ium
CID 66728291
1-ethyl-1-(3-methylbutan-2-yl)-2-methylsulfanyl-2H-1,3,5-triazin-1-ium
CID 67869336
1-ethyl-2-methylsulfanyl-1-propan-2-yl-2H-1,3,5-triazin-1-ium
CID 67897256
1-Ethyl-6-methylsulfanyl-3-propan-2-yl-2,4-dihydro-1,3,5-triazine
CID 67897258
1,1-diethyl-2-methylsulfanyl-2H-1,3,5-triazin-1-ium
CID 70229988
6-Methylsulfanyl-1,3-di(propan-2-yl)-2,4-dihydro-1,3,5-triazine
CID 140975193
1-tert-butyl-2-cyclopropyl-4-methylsulfanyl-2H-1,3,5-triazine
CID 141104429
3-Tert-butyl-1-methyl-6-methylsulfanyl-2,4-dihydro-1,3,5-triazine
CID 149758894

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1-ethyl-6-methylsulfanyl-2H-1,3,5-triazin-1-ium?
The IUPAC name of 1-tert-butyl-1-ethyl-6-methylsulfanyl-2H-1,3,5-triazin-1-ium (CID 123142808) is 1-tert-butyl-1-ethyl-6-methylsulfanyl-2H-1,3,5-triazin-1-ium.
What is the SMILES notation for 1-tert-butyl-1-ethyl-6-methylsulfanyl-2H-1,3,5-triazin-1-ium?
The canonical SMILES for 1-tert-butyl-1-ethyl-6-methylsulfanyl-2H-1,3,5-triazin-1-ium is CC[N+]1(C(C)(C)C)CN=CN=C1SC.
What is the InChIKey of 1-tert-butyl-1-ethyl-6-methylsulfanyl-2H-1,3,5-triazin-1-ium?
The InChIKey is OECJLDCZNVELHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N3S/c1-6-13(10(2,3)4)8-11-7-12-9(13)14-5/h7H,6,8H2,1-5H3/q+1.
What are the key properties of 1-tert-butyl-1-ethyl-6-methylsulfanyl-2H-1,3,5-triazin-1-ium?
1-tert-butyl-1-ethyl-6-methylsulfanyl-2H-1,3,5-triazin-1-ium has a molecular weight of 214.36 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1-ethyl-6-methylsulfanyl-2H-1,3,5-triazin-1-ium is sourced from PubChem (CID 123142808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).