(NE,R)-N-[[2-(2-bromoethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide

C13H18BrNOS — CID 134859746

IUPAC(NE,R)-N-[[2-(2-bromoethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C/c1ccccc1CCBr
InChIInChI=1S/C13H18BrNOS/c1-13(2,3)17(16)15-10-12-7-5-4-6-11(12)8-9-14/h4-7,10H,8-9H2,1-3H3/b15-10+/t17-/m1/s1
InChIKeyUDGCLWVJFFXUIY-IUYQLWOBSA-N
MW316.26 g/mol
LogP3.51
Rot. Bonds4

About (NE,R)-N-[[2-(2-bromoethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide

(NE,R)-N-[[2-(2-bromoethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 134859746) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is (NE,R)-N-[[2-(2-bromoethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-N-[[2-(2-bromoethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
PubChem CID134859746
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC Name(NE,R)-N-[[2-(2-bromoethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C/c1ccccc1CCBr
InChIInChI=1S/C13H18BrNOS/c1-13(2,3)17(16)15-10-12-7-5-4-6-11(12)8-9-14/h4-7,10H,8-9H2,1-3H3/b15-10+/t17-/m1/s1
InChIKeyUDGCLWVJFFXUIY-IUYQLWOBSA-N
XLogP3.51
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (NE,R)-N-[[2-(2-bromoethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide 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 (NE,R)-N-[[2-(2-bromoethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,R)-N-[[2-(2-bromoethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide (CID 134859746) is (NE,R)-N-[[2-(2-bromoethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,R)-N-[[2-(2-bromoethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,R)-N-[[2-(2-bromoethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)/N=C/c1ccccc1CCBr.
What is the InChIKey of (NE,R)-N-[[2-(2-bromoethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is UDGCLWVJFFXUIY-IUYQLWOBSA-N. The full InChI is InChI=1S/C13H18BrNOS/c1-13(2,3)17(16)15-10-12-7-5-4-6-11(12)8-9-14/h4-7,10H,8-9H2,1-3H3/b15-10+/t17-/m1/s1.
What are the key properties of (NE,R)-N-[[2-(2-bromoethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
(NE,R)-N-[[2-(2-bromoethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 316.26 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-N-[[2-(2-bromoethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 134859746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).