1-ethyl-3-methyl-2-propylsulfanylimidazol-3-ium

C9H17N2S+ — CID 102292954

IUPAC1-ethyl-3-methyl-2-propylsulfanylimidazol-3-ium
SMILESCCCSc1n(CC)cc[n+]1C
InChIInChI=1S/C9H17N2S/c1-4-8-12-9-10(3)6-7-11(9)5-2/h6-7H,4-5,8H2,1-3H3/q+1
InChIKeyOQCZDSFFOMHETN-UHFFFAOYSA-N
MW185.32 g/mol
LogP1.83
Rot. Bonds4

About 1-ethyl-3-methyl-2-propylsulfanylimidazol-3-ium

1-ethyl-3-methyl-2-propylsulfanylimidazol-3-ium (PubChem CID 102292954) has the molecular formula C9H17N2S+ and a molecular weight of 185.32 g/mol. Its IUPAC name is 1-ethyl-3-methyl-2-propylsulfanylimidazol-3-ium.

Molecular Properties

Compound Name1-ethyl-3-methyl-2-propylsulfanylimidazol-3-ium
PubChem CID102292954
Molecular FormulaC9H17N2S+
Molecular Weight185.32 g/mol
Exact Mass185.11
IUPAC Name1-ethyl-3-methyl-2-propylsulfanylimidazol-3-ium
SMILESCCCSc1n(CC)cc[n+]1C
InChIInChI=1S/C9H17N2S/c1-4-8-12-9-10(3)6-7-11(9)5-2/h6-7H,4-5,8H2,1-3H3/q+1
InChIKeyOQCZDSFFOMHETN-UHFFFAOYSA-N
XLogP1.83
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.32
LogP ≤ 51.83
H-Bond Donors ≤ 50
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 1-ethyl-3-methyl-2-propylsulfanylimidazol-3-ium?
The IUPAC name of 1-ethyl-3-methyl-2-propylsulfanylimidazol-3-ium (CID 102292954) is 1-ethyl-3-methyl-2-propylsulfanylimidazol-3-ium.
What is the SMILES notation for 1-ethyl-3-methyl-2-propylsulfanylimidazol-3-ium?
The canonical SMILES for 1-ethyl-3-methyl-2-propylsulfanylimidazol-3-ium is CCCSc1n(CC)cc[n+]1C.
What is the InChIKey of 1-ethyl-3-methyl-2-propylsulfanylimidazol-3-ium?
The InChIKey is OQCZDSFFOMHETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2S/c1-4-8-12-9-10(3)6-7-11(9)5-2/h6-7H,4-5,8H2,1-3H3/q+1.
What are the key properties of 1-ethyl-3-methyl-2-propylsulfanylimidazol-3-ium?
1-ethyl-3-methyl-2-propylsulfanylimidazol-3-ium has a molecular weight of 185.32 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-2-propylsulfanylimidazol-3-ium is sourced from PubChem (CID 102292954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).