[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-thiophen-2-ylmethanone

C12H16BrNO2S — CID 114781574

IUPAC[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-thiophen-2-ylmethanone
SMILESCC1(C)CN(C(=O)c2cccs2)CC(CBr)O1
InChIInChI=1S/C12H16BrNO2S/c1-12(2)8-14(7-9(6-13)16-12)11(15)10-4-3-5-17-10/h3-5,9H,6-8H2,1-2H3
InChIKeyQTMQZNUFYRZISF-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.76
Rot. Bonds2

About [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-thiophen-2-ylmethanone

[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-thiophen-2-ylmethanone (PubChem CID 114781574) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-thiophen-2-ylmethanone
PubChem CID114781574
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-thiophen-2-ylmethanone
SMILESCC1(C)CN(C(=O)c2cccs2)CC(CBr)O1
InChIInChI=1S/C12H16BrNO2S/c1-12(2)8-14(7-9(6-13)16-12)11(15)10-4-3-5-17-10/h3-5,9H,6-8H2,1-2H3
InChIKeyQTMQZNUFYRZISF-UHFFFAOYSA-N
XLogP2.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

thiophen-2-yl-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 48688223
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-ethylthiophen-2-yl)methanone
CID 114781702
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(3,4-dimethylphenyl)methanone
CID 114781527
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(2-chloro-3-methylphenyl)methanone
CID 114781714
1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-phenylethanone
CID 114781637
(5-bromo-2-chlorophenyl)-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114781649
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(1-methylpyrazol-3-yl)methanone
CID 103122961
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(2,4,6-trifluorophenyl)methanone
CID 114781494
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 114781415
1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-(2-fluorophenyl)ethanone
CID 114781549
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 114781526
[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-(3-ethylthiophen-2-yl)methanone
CID 114781198

Frequently Asked Questions

What is the IUPAC name of [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-thiophen-2-ylmethanone?
The IUPAC name of [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-thiophen-2-ylmethanone (CID 114781574) is [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-thiophen-2-ylmethanone is CC1(C)CN(C(=O)c2cccs2)CC(CBr)O1.
What is the InChIKey of [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-thiophen-2-ylmethanone?
The InChIKey is QTMQZNUFYRZISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-12(2)8-14(7-9(6-13)16-12)11(15)10-4-3-5-17-10/h3-5,9H,6-8H2,1-2H3.
What are the key properties of [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-thiophen-2-ylmethanone?
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-thiophen-2-ylmethanone has a molecular weight of 318.24 g/mol, XLogP of 2.76, 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]-thiophen-2-ylmethanone is sourced from PubChem (CID 114781574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).