2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide

C8H14BrNO3S — CID 107904735

IUPAC2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
SMILESCC(Br)C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C8H14BrNO3S/c1-6(9)8(11)10-4-7-2-3-14(12,13)5-7/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyKLZTWPBRFGQYEL-UHFFFAOYSA-N
MW284.18 g/mol
LogP0.32
Rot. Bonds3

About 2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide

2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide (PubChem CID 107904735) has the molecular formula C8H14BrNO3S and a molecular weight of 284.18 g/mol. Its IUPAC name is 2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide.

Molecular Properties

Compound Name2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
PubChem CID107904735
Molecular FormulaC8H14BrNO3S
Molecular Weight284.18 g/mol
Exact Mass282.99
IUPAC Name2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
SMILESCC(Br)C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C8H14BrNO3S/c1-6(9)8(11)10-4-7-2-3-14(12,13)5-7/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyKLZTWPBRFGQYEL-UHFFFAOYSA-N
XLogP0.32
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.18
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 51892168
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methyl-3-oxopropanoic acid
CID 114897762
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylbutanamide
CID 61058403
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylpentanamide
CID 54915645
(2S)-2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3,3-dimethylbutanamide
CID 61158739
N-[(1,1-dioxothiolan-3-yl)methyl]-2-piperazin-1-ylpropanamide
CID 62131979
2-carbamothioyl-N-[(1,1-dioxothiolan-3-yl)methyl]butanamide
CID 62131441
(2R)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-pyrazol-1-ylpropanamide
CID 94037886
5-[(1,1-dioxothiolan-3-yl)methylamino]-3-methyl-5-oxopentanoic acid
CID 62966304
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(methylamino)acetamide
CID 61058518
N-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methylamino]propanamide
CID 54914819
ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 3091624

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide?
The IUPAC name of 2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide (CID 107904735) is 2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide.
What is the SMILES notation for 2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide?
The canonical SMILES for 2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide is CC(Br)C(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide?
The InChIKey is KLZTWPBRFGQYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrNO3S/c1-6(9)8(11)10-4-7-2-3-14(12,13)5-7/h6-7H,2-5H2,1H3,(H,10,11).
What are the key properties of 2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide?
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide has a molecular weight of 284.18 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide is sourced from PubChem (CID 107904735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).