2-bromo-2-methyl-N-(2-methylsulfanylpropyl)propanamide

C8H16BrNOS — CID 114329138

IUPAC2-bromo-2-methyl-N-(2-methylsulfanylpropyl)propanamide
SMILESCSC(C)CNC(=O)C(C)(C)Br
InChIInChI=1S/C8H16BrNOS/c1-6(12-4)5-10-7(11)8(2,3)9/h6H,5H2,1-4H3,(H,10,11)
InChIKeyBAJQZDKETNUPSX-UHFFFAOYSA-N
MW254.19 g/mol
LogP2.03
Rot. Bonds4

About 2-bromo-2-methyl-N-(2-methylsulfanylpropyl)propanamide

2-bromo-2-methyl-N-(2-methylsulfanylpropyl)propanamide (PubChem CID 114329138) has the molecular formula C8H16BrNOS and a molecular weight of 254.19 g/mol. Its IUPAC name is 2-bromo-2-methyl-N-(2-methylsulfanylpropyl)propanamide.

Molecular Properties

Compound Name2-bromo-2-methyl-N-(2-methylsulfanylpropyl)propanamide
PubChem CID114329138
Molecular FormulaC8H16BrNOS
Molecular Weight254.19 g/mol
Exact Mass253.01
IUPAC Name2-bromo-2-methyl-N-(2-methylsulfanylpropyl)propanamide
SMILESCSC(C)CNC(=O)C(C)(C)Br
InChIInChI=1S/C8H16BrNOS/c1-6(12-4)5-10-7(11)8(2,3)9/h6H,5H2,1-4H3,(H,10,11)
InChIKeyBAJQZDKETNUPSX-UHFFFAOYSA-N
XLogP2.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-methyl-N-(2-methylsulfanylpropyl)propanamide?
The IUPAC name of 2-bromo-2-methyl-N-(2-methylsulfanylpropyl)propanamide (CID 114329138) is 2-bromo-2-methyl-N-(2-methylsulfanylpropyl)propanamide.
What is the SMILES notation for 2-bromo-2-methyl-N-(2-methylsulfanylpropyl)propanamide?
The canonical SMILES for 2-bromo-2-methyl-N-(2-methylsulfanylpropyl)propanamide is CSC(C)CNC(=O)C(C)(C)Br.
What is the InChIKey of 2-bromo-2-methyl-N-(2-methylsulfanylpropyl)propanamide?
The InChIKey is BAJQZDKETNUPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNOS/c1-6(12-4)5-10-7(11)8(2,3)9/h6H,5H2,1-4H3,(H,10,11).
What are the key properties of 2-bromo-2-methyl-N-(2-methylsulfanylpropyl)propanamide?
2-bromo-2-methyl-N-(2-methylsulfanylpropyl)propanamide has a molecular weight of 254.19 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-methyl-N-(2-methylsulfanylpropyl)propanamide is sourced from PubChem (CID 114329138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).