2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]-1-phenylethanone bromide

C12H13BrN2OS — CID 2886375

IUPAC2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]-1-phenylethanone bromide
SMILESC[n+]1cc[nH]c1SCC(=O)c1ccccc1.[Br-]
InChIInChI=1S/C12H12N2OS.BrH/c1-14-8-7-13-12(14)16-9-11(15)10-5-3-2-4-6-10;/h2-8H,9H2,1H3;1H
InChIKeyKVMZTSQLYQPLGE-UHFFFAOYSA-N
MW313.22 g/mol
LogP-1.18
Rot. Bonds4

About 2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]-1-phenylethanone bromide

2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]-1-phenylethanone bromide (PubChem CID 2886375) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is 2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]-1-phenylethanone bromide.

Molecular Properties

Compound Name2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]-1-phenylethanone bromide
PubChem CID2886375
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC Name2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]-1-phenylethanone bromide
SMILESC[n+]1cc[nH]c1SCC(=O)c1ccccc1.[Br-]
InChIInChI=1S/C12H12N2OS.BrH/c1-14-8-7-13-12(14)16-9-11(15)10-5-3-2-4-6-10;/h2-8H,9H2,1H3;1H
InChIKeyKVMZTSQLYQPLGE-UHFFFAOYSA-N
XLogP-1.18
TPSA36.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 5-1.18
H-Bond Donors ≤ 51
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 2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]-1-phenylethanone bromide?
The IUPAC name of 2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]-1-phenylethanone bromide (CID 2886375) is 2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]-1-phenylethanone bromide.
What is the SMILES notation for 2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]-1-phenylethanone bromide?
The canonical SMILES for 2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]-1-phenylethanone bromide is C[n+]1cc[nH]c1SCC(=O)c1ccccc1.[Br-].
What is the InChIKey of 2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]-1-phenylethanone bromide?
The InChIKey is KVMZTSQLYQPLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS.BrH/c1-14-8-7-13-12(14)16-9-11(15)10-5-3-2-4-6-10;/h2-8H,9H2,1H3;1H.
What are the key properties of 2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]-1-phenylethanone bromide?
2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]-1-phenylethanone bromide has a molecular weight of 313.22 g/mol, XLogP of -1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]-1-phenylethanone bromide is sourced from PubChem (CID 2886375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).