[2-(butylamino)-2-oxoethyl]-dimethylsulfanium bromide

C8H18BrNOS — CID 118713944

IUPAC[2-(butylamino)-2-oxoethyl]-dimethylsulfanium bromide
SMILESCCCCNC(=O)C[S+](C)C.[Br-]
InChIInChI=1S/C8H17NOS.BrH/c1-4-5-6-9-8(10)7-11(2)3;/h4-7H2,1-3H3;1H
InChIKeyGKCKRDBIEQTPPK-UHFFFAOYSA-N
MW256.21 g/mol
LogP-2.22
Rot. Bonds5

About [2-(butylamino)-2-oxoethyl]-dimethylsulfanium bromide

[2-(butylamino)-2-oxoethyl]-dimethylsulfanium bromide (PubChem CID 118713944) has the molecular formula C8H18BrNOS and a molecular weight of 256.21 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl]-dimethylsulfanium bromide.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl]-dimethylsulfanium bromide
PubChem CID118713944
Molecular FormulaC8H18BrNOS
Molecular Weight256.21 g/mol
Exact Mass255.03
IUPAC Name[2-(butylamino)-2-oxoethyl]-dimethylsulfanium bromide
SMILESCCCCNC(=O)C[S+](C)C.[Br-]
InChIInChI=1S/C8H17NOS.BrH/c1-4-5-6-9-8(10)7-11(2)3;/h4-7H2,1-3H3;1H
InChIKeyGKCKRDBIEQTPPK-UHFFFAOYSA-N
XLogP-2.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 5-2.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl]-dimethylsulfanium bromide?
The IUPAC name of [2-(butylamino)-2-oxoethyl]-dimethylsulfanium bromide (CID 118713944) is [2-(butylamino)-2-oxoethyl]-dimethylsulfanium bromide.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl]-dimethylsulfanium bromide?
The canonical SMILES for [2-(butylamino)-2-oxoethyl]-dimethylsulfanium bromide is CCCCNC(=O)C[S+](C)C.[Br-].
What is the InChIKey of [2-(butylamino)-2-oxoethyl]-dimethylsulfanium bromide?
The InChIKey is GKCKRDBIEQTPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS.BrH/c1-4-5-6-9-8(10)7-11(2)3;/h4-7H2,1-3H3;1H.
What are the key properties of [2-(butylamino)-2-oxoethyl]-dimethylsulfanium bromide?
[2-(butylamino)-2-oxoethyl]-dimethylsulfanium bromide has a molecular weight of 256.21 g/mol, XLogP of -2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl]-dimethylsulfanium bromide is sourced from PubChem (CID 118713944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).