[2-(4-bromophenyl)-2-oxoethyl]-dimethylsulfanium bromide

C10H12Br2OS — CID 10860740

IUPAC[2-(4-bromophenyl)-2-oxoethyl]-dimethylsulfanium bromide
SMILESC[S+](C)CC(=O)c1ccc(Br)cc1.[Br-]
InChIInChI=1S/C10H12BrOS.BrH/c1-13(2)7-10(12)8-3-5-9(11)6-4-8;/h3-6H,7H2,1-2H3;1H/q+1;/p-1
InChIKeySAUWGCBVFBMISX-UHFFFAOYSA-M
MW340.08 g/mol
LogP-0.49
Rot. Bonds3

About [2-(4-bromophenyl)-2-oxoethyl]-dimethylsulfanium bromide

[2-(4-bromophenyl)-2-oxoethyl]-dimethylsulfanium bromide (PubChem CID 10860740) has the molecular formula C10H12Br2OS and a molecular weight of 340.08 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl]-dimethylsulfanium bromide.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl]-dimethylsulfanium bromide
PubChem CID10860740
Molecular FormulaC10H12Br2OS
Molecular Weight340.08 g/mol
Exact Mass337.90
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl]-dimethylsulfanium bromide
SMILESC[S+](C)CC(=O)c1ccc(Br)cc1.[Br-]
InChIInChI=1S/C10H12BrOS.BrH/c1-13(2)7-10(12)8-3-5-9(11)6-4-8;/h3-6H,7H2,1-2H3;1H/q+1;/p-1
InChIKeySAUWGCBVFBMISX-UHFFFAOYSA-M
XLogP-0.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.08
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl]-dimethylsulfanium bromide?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl]-dimethylsulfanium bromide (CID 10860740) is [2-(4-bromophenyl)-2-oxoethyl]-dimethylsulfanium bromide.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl]-dimethylsulfanium bromide?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl]-dimethylsulfanium bromide is C[S+](C)CC(=O)c1ccc(Br)cc1.[Br-].
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl]-dimethylsulfanium bromide?
The InChIKey is SAUWGCBVFBMISX-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12BrOS.BrH/c1-13(2)7-10(12)8-3-5-9(11)6-4-8;/h3-6H,7H2,1-2H3;1H/q+1;/p-1.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl]-dimethylsulfanium bromide?
[2-(4-bromophenyl)-2-oxoethyl]-dimethylsulfanium bromide has a molecular weight of 340.08 g/mol, XLogP of -0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl]-dimethylsulfanium bromide is sourced from PubChem (CID 10860740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).