2-ethylsulfanyl-1-(3-methylimidazol-3-ium-1-yl)ethanone bromide

C8H13BrN2OS — CID 175589463

IUPAC2-ethylsulfanyl-1-(3-methylimidazol-3-ium-1-yl)ethanone bromide
SMILESCCSCC(=O)n1cc[n+](C)c1.[Br-]
InChIInChI=1S/C8H13N2OS.BrH/c1-3-12-6-8(11)10-5-4-9(2)7-10;/h4-5,7H,3,6H2,1-2H3;1H/q+1;/p-1
InChIKeyYKXYREHWTVFHQU-UHFFFAOYSA-M
MW265.18 g/mol
LogP-2.29
Rot. Bonds3

About 2-ethylsulfanyl-1-(3-methylimidazol-3-ium-1-yl)ethanone bromide

2-ethylsulfanyl-1-(3-methylimidazol-3-ium-1-yl)ethanone bromide (PubChem CID 175589463) has the molecular formula C8H13BrN2OS and a molecular weight of 265.18 g/mol. Its IUPAC name is 2-ethylsulfanyl-1-(3-methylimidazol-3-ium-1-yl)ethanone bromide.

Molecular Properties

Compound Name2-ethylsulfanyl-1-(3-methylimidazol-3-ium-1-yl)ethanone bromide
PubChem CID175589463
Molecular FormulaC8H13BrN2OS
Molecular Weight265.18 g/mol
Exact Mass263.99
IUPAC Name2-ethylsulfanyl-1-(3-methylimidazol-3-ium-1-yl)ethanone bromide
SMILESCCSCC(=O)n1cc[n+](C)c1.[Br-]
InChIInChI=1S/C8H13N2OS.BrH/c1-3-12-6-8(11)10-5-4-9(2)7-10;/h4-5,7H,3,6H2,1-2H3;1H/q+1;/p-1
InChIKeyYKXYREHWTVFHQU-UHFFFAOYSA-M
XLogP-2.29
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.18
LogP ≤ 5-2.29
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-methylimidazol-3-ium-1-yl)decan-1-one chloride
CID 13481237
1-(3-methylimidazol-3-ium-1-yl)hexan-1-one hexafluorophosphate
CID 174755182
N,N,3-trimethylimidazol-3-ium-1-carboxamide
CID 2044262
N,3-dimethyl-N-pentan-3-ylimidazol-3-ium-1-carboxamide
CID 43571462
1-(ethylsulfanylmethyl)-3-methylimidazol-3-ium hexafluorophosphate
CID 162328748
N-butan-2-yl-N-ethyl-3-methylimidazol-3-ium-1-carboxamide
CID 43274818
(1,1-dioxo-1,4-thiazinan-4-yl)-(3-methylimidazol-3-ium-1-yl)methanone
CID 43581824
2-methoxy-1-(3-methylimidazol-3-ium-1-yl)propan-1-one
CID 75183993
N,N-bis(2-ethoxyethyl)-3-methylimidazol-3-ium-1-carboxamide iodide
CID 82960510
methyl 2-[(2-methoxy-2-oxoethyl)-(3-methylimidazol-3-ium-1-carbonyl)amino]acetate
CID 62955558
(3-methylimidazol-3-ium-1-yl)-(2,2,6,6-tetramethylmorpholin-4-yl)methanone
CID 102744998
(2-ethylpyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide
CID 60974688

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-1-(3-methylimidazol-3-ium-1-yl)ethanone bromide?
The IUPAC name of 2-ethylsulfanyl-1-(3-methylimidazol-3-ium-1-yl)ethanone bromide (CID 175589463) is 2-ethylsulfanyl-1-(3-methylimidazol-3-ium-1-yl)ethanone bromide.
What is the SMILES notation for 2-ethylsulfanyl-1-(3-methylimidazol-3-ium-1-yl)ethanone bromide?
The canonical SMILES for 2-ethylsulfanyl-1-(3-methylimidazol-3-ium-1-yl)ethanone bromide is CCSCC(=O)n1cc[n+](C)c1.[Br-].
What is the InChIKey of 2-ethylsulfanyl-1-(3-methylimidazol-3-ium-1-yl)ethanone bromide?
The InChIKey is YKXYREHWTVFHQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H13N2OS.BrH/c1-3-12-6-8(11)10-5-4-9(2)7-10;/h4-5,7H,3,6H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-ethylsulfanyl-1-(3-methylimidazol-3-ium-1-yl)ethanone bromide?
2-ethylsulfanyl-1-(3-methylimidazol-3-ium-1-yl)ethanone bromide has a molecular weight of 265.18 g/mol, XLogP of -2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-1-(3-methylimidazol-3-ium-1-yl)ethanone bromide is sourced from PubChem (CID 175589463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).