dimethyl-[2-(methylamino)-2-oxoethyl]sulfanium bromide

C5H12BrNOS — CID 118713946

IUPACdimethyl-[2-(methylamino)-2-oxoethyl]sulfanium bromide
SMILESCNC(=O)C[S+](C)C.[Br-]
InChIInChI=1S/C5H11NOS.BrH/c1-6-5(7)4-8(2)3;/h4H2,1-3H3;1H
InChIKeyOWKXCNKOEOLUPE-UHFFFAOYSA-N
MW214.13 g/mol
LogP-3.39
Rot. Bonds2

About dimethyl-[2-(methylamino)-2-oxoethyl]sulfanium bromide

dimethyl-[2-(methylamino)-2-oxoethyl]sulfanium bromide (PubChem CID 118713946) has the molecular formula C5H12BrNOS and a molecular weight of 214.13 g/mol. Its IUPAC name is dimethyl-[2-(methylamino)-2-oxoethyl]sulfanium bromide.

Molecular Properties

Compound Namedimethyl-[2-(methylamino)-2-oxoethyl]sulfanium bromide
PubChem CID118713946
Molecular FormulaC5H12BrNOS
Molecular Weight214.13 g/mol
Exact Mass212.98
IUPAC Namedimethyl-[2-(methylamino)-2-oxoethyl]sulfanium bromide
SMILESCNC(=O)C[S+](C)C.[Br-]
InChIInChI=1S/C5H11NOS.BrH/c1-6-5(7)4-8(2)3;/h4H2,1-3H3;1H
InChIKeyOWKXCNKOEOLUPE-UHFFFAOYSA-N
XLogP-3.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.13
LogP ≤ 5-3.39
H-Bond Donors ≤ 51
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 dimethyl-[2-(methylamino)-2-oxoethyl]sulfanium bromide?
The IUPAC name of dimethyl-[2-(methylamino)-2-oxoethyl]sulfanium bromide (CID 118713946) is dimethyl-[2-(methylamino)-2-oxoethyl]sulfanium bromide.
What is the SMILES notation for dimethyl-[2-(methylamino)-2-oxoethyl]sulfanium bromide?
The canonical SMILES for dimethyl-[2-(methylamino)-2-oxoethyl]sulfanium bromide is CNC(=O)C[S+](C)C.[Br-].
What is the InChIKey of dimethyl-[2-(methylamino)-2-oxoethyl]sulfanium bromide?
The InChIKey is OWKXCNKOEOLUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NOS.BrH/c1-6-5(7)4-8(2)3;/h4H2,1-3H3;1H.
What are the key properties of dimethyl-[2-(methylamino)-2-oxoethyl]sulfanium bromide?
dimethyl-[2-(methylamino)-2-oxoethyl]sulfanium bromide has a molecular weight of 214.13 g/mol, XLogP of -3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(methylamino)-2-oxoethyl]sulfanium bromide is sourced from PubChem (CID 118713946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).