2-bromo-N-(2,2-dimethylthietan-3-yl)propanamide

C8H14BrNOS — CID 131010692

IUPAC2-bromo-N-(2,2-dimethylthietan-3-yl)propanamide
SMILESCC(Br)C(=O)NC1CSC1(C)C
InChIInChI=1S/C8H14BrNOS/c1-5(9)7(11)10-6-4-12-8(6,2)3/h5-6H,4H2,1-3H3,(H,10,11)
InChIKeyLBHCNQOKYKRLGB-UHFFFAOYSA-N
MW252.18 g/mol
LogP1.78
Rot. Bonds2

About 2-bromo-N-(2,2-dimethylthietan-3-yl)propanamide

2-bromo-N-(2,2-dimethylthietan-3-yl)propanamide (PubChem CID 131010692) has the molecular formula C8H14BrNOS and a molecular weight of 252.18 g/mol. Its IUPAC name is 2-bromo-N-(2,2-dimethylthietan-3-yl)propanamide.

Molecular Properties

Compound Name2-bromo-N-(2,2-dimethylthietan-3-yl)propanamide
PubChem CID131010692
Molecular FormulaC8H14BrNOS
Molecular Weight252.18 g/mol
Exact Mass251.00
IUPAC Name2-bromo-N-(2,2-dimethylthietan-3-yl)propanamide
SMILESCC(Br)C(=O)NC1CSC1(C)C
InChIInChI=1S/C8H14BrNOS/c1-5(9)7(11)10-6-4-12-8(6,2)3/h5-6H,4H2,1-3H3,(H,10,11)
InChIKeyLBHCNQOKYKRLGB-UHFFFAOYSA-N
XLogP1.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.18
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-N-(2,2-dimethylthietan-3-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,2-dimethylthietan-3-yl)propanamide?
The IUPAC name of 2-bromo-N-(2,2-dimethylthietan-3-yl)propanamide (CID 131010692) is 2-bromo-N-(2,2-dimethylthietan-3-yl)propanamide.
What is the SMILES notation for 2-bromo-N-(2,2-dimethylthietan-3-yl)propanamide?
The canonical SMILES for 2-bromo-N-(2,2-dimethylthietan-3-yl)propanamide is CC(Br)C(=O)NC1CSC1(C)C.
What is the InChIKey of 2-bromo-N-(2,2-dimethylthietan-3-yl)propanamide?
The InChIKey is LBHCNQOKYKRLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrNOS/c1-5(9)7(11)10-6-4-12-8(6,2)3/h5-6H,4H2,1-3H3,(H,10,11).
What are the key properties of 2-bromo-N-(2,2-dimethylthietan-3-yl)propanamide?
2-bromo-N-(2,2-dimethylthietan-3-yl)propanamide has a molecular weight of 252.18 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,2-dimethylthietan-3-yl)propanamide is sourced from PubChem (CID 131010692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).