[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(thiolan-2-yl)methanone

C12H20BrNO2S — CID 114781440

IUPAC[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(thiolan-2-yl)methanone
SMILESCC1(C)CN(C(=O)C2CCCS2)CC(CBr)O1
InChIInChI=1S/C12H20BrNO2S/c1-12(2)8-14(7-9(6-13)16-12)11(15)10-4-3-5-17-10/h9-10H,3-8H2,1-2H3
InChIKeyHYAFYVJIRFHGRD-UHFFFAOYSA-N
MW322.27 g/mol
LogP2.28
Rot. Bonds2

About [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(thiolan-2-yl)methanone

[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(thiolan-2-yl)methanone (PubChem CID 114781440) has the molecular formula C12H20BrNO2S and a molecular weight of 322.27 g/mol. Its IUPAC name is [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(thiolan-2-yl)methanone.

Molecular Properties

Compound Name[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(thiolan-2-yl)methanone
PubChem CID114781440
Molecular FormulaC12H20BrNO2S
Molecular Weight322.27 g/mol
Exact Mass321.04
IUPAC Name[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(thiolan-2-yl)methanone
SMILESCC1(C)CN(C(=O)C2CCCS2)CC(CBr)O1
InChIInChI=1S/C12H20BrNO2S/c1-12(2)8-14(7-9(6-13)16-12)11(15)10-4-3-5-17-10/h9-10H,3-8H2,1-2H3
InChIKeyHYAFYVJIRFHGRD-UHFFFAOYSA-N
XLogP2.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(thiolan-2-yl)methanone 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

[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(thiolan-2-yl)methanone
CID 114778295
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(2,2-dimethylcyclohexyl)methanone
CID 107184453
1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-cyclopropylethanone
CID 114781655
[3-(bromomethyl)-3-methylpyrrolidin-1-yl]-(thiolan-2-yl)methanone
CID 130993210
1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-ethylbutan-1-one
CID 114781639
1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-3-(oxan-2-yl)propan-1-one
CID 114781501
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(thian-2-yl)methanone
CID 81212078
1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]nonan-1-one
CID 114781544
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-thiophen-2-ylmethanone
CID 114781574
[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-(2,2-dimethylcyclohexyl)methanone
CID 107184448
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(1-methylpyrazol-3-yl)methanone
CID 103122961
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-ethylthiophen-2-yl)methanone
CID 114781702

Frequently Asked Questions

What is the IUPAC name of [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(thiolan-2-yl)methanone?
The IUPAC name of [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(thiolan-2-yl)methanone (CID 114781440) is [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(thiolan-2-yl)methanone.
What is the SMILES notation for [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(thiolan-2-yl)methanone?
The canonical SMILES for [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(thiolan-2-yl)methanone is CC1(C)CN(C(=O)C2CCCS2)CC(CBr)O1.
What is the InChIKey of [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(thiolan-2-yl)methanone?
The InChIKey is HYAFYVJIRFHGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO2S/c1-12(2)8-14(7-9(6-13)16-12)11(15)10-4-3-5-17-10/h9-10H,3-8H2,1-2H3.
What are the key properties of [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(thiolan-2-yl)methanone?
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(thiolan-2-yl)methanone has a molecular weight of 322.27 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(thiolan-2-yl)methanone is sourced from PubChem (CID 114781440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).