2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl-trimethylazanium

C8H18N3S+ — CID 28901

IUPAC2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl-trimethylazanium
SMILESC[N+](C)(C)CCSC1=NCCN1
InChIInChI=1S/C8H18N3S/c1-11(2,3)6-7-12-8-9-4-5-10-8/h4-7H2,1-3H3,(H,9,10)/q+1
InChIKeyQDQDLBJBHMSUHL-UHFFFAOYSA-N
MW188.32 g/mol
LogP0.38
Rot. Bonds3

About 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl-trimethylazanium

2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl-trimethylazanium (PubChem CID 28901) has the molecular formula C8H18N3S+ and a molecular weight of 188.32 g/mol. Its IUPAC name is 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl-trimethylazanium.

Molecular Properties

Compound Name2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl-trimethylazanium
PubChem CID28901
Molecular FormulaC8H18N3S+
Molecular Weight188.32 g/mol
Exact Mass188.12
IUPAC Name2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl-trimethylazanium
SMILESC[N+](C)(C)CCSC1=NCCN1
InChIInChI=1S/C8H18N3S/c1-11(2,3)6-7-12-8-9-4-5-10-8/h4-7H2,1-3H3,(H,9,10)/q+1
InChIKeyQDQDLBJBHMSUHL-UHFFFAOYSA-N
XLogP0.38
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.32
LogP ≤ 50.38
H-Bond Donors ≤ 51
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 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl-trimethylazanium?
The IUPAC name of 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl-trimethylazanium (CID 28901) is 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl-trimethylazanium.
What is the SMILES notation for 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl-trimethylazanium?
The canonical SMILES for 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl-trimethylazanium is C[N+](C)(C)CCSC1=NCCN1.
What is the InChIKey of 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl-trimethylazanium?
The InChIKey is QDQDLBJBHMSUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N3S/c1-11(2,3)6-7-12-8-9-4-5-10-8/h4-7H2,1-3H3,(H,9,10)/q+1.
What are the key properties of 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl-trimethylazanium?
2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl-trimethylazanium has a molecular weight of 188.32 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl-trimethylazanium is sourced from PubChem (CID 28901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).