2-methoxy-5-methyl-3-(2-methylsulfanylethyl)-1H-imidazol-3-ium

C8H15N2OS+ — CID 151395919

IUPAC2-methoxy-5-methyl-3-(2-methylsulfanylethyl)-1H-imidazol-3-ium
SMILESCOc1[nH]c(C)c[n+]1CCSC
InChIInChI=1S/C8H14N2OS/c1-7-6-10(4-5-12-3)8(9-7)11-2/h6H,4-5H2,1-3H3/p+1
InChIKeyOVLFETQYBRGSAD-UHFFFAOYSA-O
MW187.29 g/mol
LogP0.98
Rot. Bonds4

About 2-methoxy-5-methyl-3-(2-methylsulfanylethyl)-1H-imidazol-3-ium

2-methoxy-5-methyl-3-(2-methylsulfanylethyl)-1H-imidazol-3-ium (PubChem CID 151395919) has the molecular formula C8H15N2OS+ and a molecular weight of 187.29 g/mol. Its IUPAC name is 2-methoxy-5-methyl-3-(2-methylsulfanylethyl)-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-methoxy-5-methyl-3-(2-methylsulfanylethyl)-1H-imidazol-3-ium
PubChem CID151395919
Molecular FormulaC8H15N2OS+
Molecular Weight187.29 g/mol
Exact Mass187.09
IUPAC Name2-methoxy-5-methyl-3-(2-methylsulfanylethyl)-1H-imidazol-3-ium
SMILESCOc1[nH]c(C)c[n+]1CCSC
InChIInChI=1S/C8H14N2OS/c1-7-6-10(4-5-12-3)8(9-7)11-2/h6H,4-5H2,1-3H3/p+1
InChIKeyOVLFETQYBRGSAD-UHFFFAOYSA-O
XLogP0.98
TPSA28.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-methyl-3-(2-methylsulfanylethyl)-1H-imidazol-3-ium?
The IUPAC name of 2-methoxy-5-methyl-3-(2-methylsulfanylethyl)-1H-imidazol-3-ium (CID 151395919) is 2-methoxy-5-methyl-3-(2-methylsulfanylethyl)-1H-imidazol-3-ium.
What is the SMILES notation for 2-methoxy-5-methyl-3-(2-methylsulfanylethyl)-1H-imidazol-3-ium?
The canonical SMILES for 2-methoxy-5-methyl-3-(2-methylsulfanylethyl)-1H-imidazol-3-ium is COc1[nH]c(C)c[n+]1CCSC.
What is the InChIKey of 2-methoxy-5-methyl-3-(2-methylsulfanylethyl)-1H-imidazol-3-ium?
The InChIKey is OVLFETQYBRGSAD-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H14N2OS/c1-7-6-10(4-5-12-3)8(9-7)11-2/h6H,4-5H2,1-3H3/p+1.
What are the key properties of 2-methoxy-5-methyl-3-(2-methylsulfanylethyl)-1H-imidazol-3-ium?
2-methoxy-5-methyl-3-(2-methylsulfanylethyl)-1H-imidazol-3-ium has a molecular weight of 187.29 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-methyl-3-(2-methylsulfanylethyl)-1H-imidazol-3-ium is sourced from PubChem (CID 151395919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).