1-(4-bromophenyl)-4-(1H-imidazol-2-ylsulfanyl)butan-1-one

C13H13BrN2OS — CID 113244401

IUPAC1-(4-bromophenyl)-4-(1H-imidazol-2-ylsulfanyl)butan-1-one
SMILESO=C(CCCSc1ncc[nH]1)c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2OS/c14-11-5-3-10(4-6-11)12(17)2-1-9-18-13-15-7-8-16-13/h3-8H,1-2,9H2,(H,15,16)
InChIKeyQJGKHYOHXKJIHO-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.93
Rot. Bonds6

About 1-(4-bromophenyl)-4-(1H-imidazol-2-ylsulfanyl)butan-1-one

1-(4-bromophenyl)-4-(1H-imidazol-2-ylsulfanyl)butan-1-one (PubChem CID 113244401) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-(1H-imidazol-2-ylsulfanyl)butan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-(1H-imidazol-2-ylsulfanyl)butan-1-one
PubChem CID113244401
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name1-(4-bromophenyl)-4-(1H-imidazol-2-ylsulfanyl)butan-1-one
SMILESO=C(CCCSc1ncc[nH]1)c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2OS/c14-11-5-3-10(4-6-11)12(17)2-1-9-18-13-15-7-8-16-13/h3-8H,1-2,9H2,(H,15,16)
InChIKeyQJGKHYOHXKJIHO-UHFFFAOYSA-N
XLogP3.93
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-(1H-imidazol-2-ylsulfanyl)butan-1-one?
The IUPAC name of 1-(4-bromophenyl)-4-(1H-imidazol-2-ylsulfanyl)butan-1-one (CID 113244401) is 1-(4-bromophenyl)-4-(1H-imidazol-2-ylsulfanyl)butan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-4-(1H-imidazol-2-ylsulfanyl)butan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-4-(1H-imidazol-2-ylsulfanyl)butan-1-one is O=C(CCCSc1ncc[nH]1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-4-(1H-imidazol-2-ylsulfanyl)butan-1-one?
The InChIKey is QJGKHYOHXKJIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c14-11-5-3-10(4-6-11)12(17)2-1-9-18-13-15-7-8-16-13/h3-8H,1-2,9H2,(H,15,16).
What are the key properties of 1-(4-bromophenyl)-4-(1H-imidazol-2-ylsulfanyl)butan-1-one?
1-(4-bromophenyl)-4-(1H-imidazol-2-ylsulfanyl)butan-1-one has a molecular weight of 325.23 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-(1H-imidazol-2-ylsulfanyl)butan-1-one is sourced from PubChem (CID 113244401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).