1-(5-benzylsulfanyl-3-methylimidazol-4-yl)-2-bromoethanone

C13H13BrN2OS — CID 19810956

IUPAC1-(5-benzylsulfanyl-3-methylimidazol-4-yl)-2-bromoethanone
SMILESCn1cnc(SCc2ccccc2)c1C(=O)CBr
InChIInChI=1S/C13H13BrN2OS/c1-16-9-15-13(12(16)11(17)7-14)18-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyHYHBQZMZXHRTDO-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.29
Rot. Bonds5

About 1-(5-benzylsulfanyl-3-methylimidazol-4-yl)-2-bromoethanone

1-(5-benzylsulfanyl-3-methylimidazol-4-yl)-2-bromoethanone (PubChem CID 19810956) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 1-(5-benzylsulfanyl-3-methylimidazol-4-yl)-2-bromoethanone.

Molecular Properties

Compound Name1-(5-benzylsulfanyl-3-methylimidazol-4-yl)-2-bromoethanone
PubChem CID19810956
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name1-(5-benzylsulfanyl-3-methylimidazol-4-yl)-2-bromoethanone
SMILESCn1cnc(SCc2ccccc2)c1C(=O)CBr
InChIInChI=1S/C13H13BrN2OS/c1-16-9-15-13(12(16)11(17)7-14)18-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyHYHBQZMZXHRTDO-UHFFFAOYSA-N
XLogP3.29
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 166565035
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CID 19810957
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CID 67588436
7-benzylsulfanylimidazo[5,1-b][1,3]thiazole
CID 22631537
5-benzylsulfanyl-4-bromo-2-methylpyridazin-3-one
CID 13474273
4-[4,6-bis(benzylsulfanyl)-3-methylpyrazolo[5,4-d]pyrimidin-1-yl]butan-1-ol
CID 11850628
bromomethane;2-bromo-1-phenylethanone;ethane
CID 90907138
2-benzylsulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 43218705
1-(4-bromo-1-methylpyrazol-5-yl)-2-phenylethanone
CID 114638939
1-benzylsulfanyl-5-bromoisoquinoline
CID 168877814
4-benzylsulfanylquinazoline-2-carboxylic acid
CID 62406567
(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methanamine
CID 63758578

Frequently Asked Questions

What is the IUPAC name of 1-(5-benzylsulfanyl-3-methylimidazol-4-yl)-2-bromoethanone?
The IUPAC name of 1-(5-benzylsulfanyl-3-methylimidazol-4-yl)-2-bromoethanone (CID 19810956) is 1-(5-benzylsulfanyl-3-methylimidazol-4-yl)-2-bromoethanone.
What is the SMILES notation for 1-(5-benzylsulfanyl-3-methylimidazol-4-yl)-2-bromoethanone?
The canonical SMILES for 1-(5-benzylsulfanyl-3-methylimidazol-4-yl)-2-bromoethanone is Cn1cnc(SCc2ccccc2)c1C(=O)CBr.
What is the InChIKey of 1-(5-benzylsulfanyl-3-methylimidazol-4-yl)-2-bromoethanone?
The InChIKey is HYHBQZMZXHRTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c1-16-9-15-13(12(16)11(17)7-14)18-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3.
What are the key properties of 1-(5-benzylsulfanyl-3-methylimidazol-4-yl)-2-bromoethanone?
1-(5-benzylsulfanyl-3-methylimidazol-4-yl)-2-bromoethanone has a molecular weight of 325.23 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-benzylsulfanyl-3-methylimidazol-4-yl)-2-bromoethanone is sourced from PubChem (CID 19810956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).