1-(ethoxymethyl)-3-(ethylsulfanylmethyl)imidazol-3-ium

C9H17N2OS+ — CID 150891530

IUPAC1-(ethoxymethyl)-3-(ethylsulfanylmethyl)imidazol-3-ium
SMILESCCOCn1cc[n+](CSCC)c1
InChIInChI=1S/C9H17N2OS/c1-3-12-8-10-5-6-11(7-10)9-13-4-2/h5-7H,3-4,8-9H2,1-2H3/q+1
InChIKeyKYCQOWQGIYFXJH-UHFFFAOYSA-N
MW201.31 g/mol
LogP1.48
Rot. Bonds6

About 1-(ethoxymethyl)-3-(ethylsulfanylmethyl)imidazol-3-ium

1-(ethoxymethyl)-3-(ethylsulfanylmethyl)imidazol-3-ium (PubChem CID 150891530) has the molecular formula C9H17N2OS+ and a molecular weight of 201.31 g/mol. Its IUPAC name is 1-(ethoxymethyl)-3-(ethylsulfanylmethyl)imidazol-3-ium.

Molecular Properties

Compound Name1-(ethoxymethyl)-3-(ethylsulfanylmethyl)imidazol-3-ium
PubChem CID150891530
Molecular FormulaC9H17N2OS+
Molecular Weight201.31 g/mol
Exact Mass201.11
IUPAC Name1-(ethoxymethyl)-3-(ethylsulfanylmethyl)imidazol-3-ium
SMILESCCOCn1cc[n+](CSCC)c1
InChIInChI=1S/C9H17N2OS/c1-3-12-8-10-5-6-11(7-10)9-13-4-2/h5-7H,3-4,8-9H2,1-2H3/q+1
InChIKeyKYCQOWQGIYFXJH-UHFFFAOYSA-N
XLogP1.48
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(ethoxymethyl)imidazol-1-ium
CID 87745268
2-[3-(ethylsulfanylmethyl)imidazol-3-ium-1-yl]acetonitrile
CID 150849293
1-[(4-chlorophenyl)methyl]-3-(ethoxymethyl)imidazol-1-ium
CID 125115304
1-(ethoxymethyl)-3-(phenylmethoxymethyl)imidazol-3-ium
CID 125115411
1-propyl-3-(propylsulfanylmethyl)imidazol-3-ium
CID 150567474
1,3-bis(2-ethoxyethyl)imidazol-1-ium
CID 59112282
1-(butoxymethyl)-3-(decoxymethyl)imidazol-3-ium
CID 101112370
1,3-bis(butoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide
CID 11203210
1,3-bis(nonoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide
CID 11456564
1,3-bis(hexoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide
CID 11284608
1,3-bis(decoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide
CID 11422569
1,3-bis(heptoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide
CID 11353950

Frequently Asked Questions

What is the IUPAC name of 1-(ethoxymethyl)-3-(ethylsulfanylmethyl)imidazol-3-ium?
The IUPAC name of 1-(ethoxymethyl)-3-(ethylsulfanylmethyl)imidazol-3-ium (CID 150891530) is 1-(ethoxymethyl)-3-(ethylsulfanylmethyl)imidazol-3-ium.
What is the SMILES notation for 1-(ethoxymethyl)-3-(ethylsulfanylmethyl)imidazol-3-ium?
The canonical SMILES for 1-(ethoxymethyl)-3-(ethylsulfanylmethyl)imidazol-3-ium is CCOCn1cc[n+](CSCC)c1.
What is the InChIKey of 1-(ethoxymethyl)-3-(ethylsulfanylmethyl)imidazol-3-ium?
The InChIKey is KYCQOWQGIYFXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2OS/c1-3-12-8-10-5-6-11(7-10)9-13-4-2/h5-7H,3-4,8-9H2,1-2H3/q+1.
What are the key properties of 1-(ethoxymethyl)-3-(ethylsulfanylmethyl)imidazol-3-ium?
1-(ethoxymethyl)-3-(ethylsulfanylmethyl)imidazol-3-ium has a molecular weight of 201.31 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethoxymethyl)-3-(ethylsulfanylmethyl)imidazol-3-ium is sourced from PubChem (CID 150891530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).