[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-ethylthiophen-2-yl)methanone

C14H20BrNO2S — CID 114781702

IUPAC[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-ethylthiophen-2-yl)methanone
SMILESCCc1ccc(C(=O)N2CC(CBr)OC(C)(C)C2)s1
InChIInChI=1S/C14H20BrNO2S/c1-4-11-5-6-12(19-11)13(17)16-8-10(7-15)18-14(2,3)9-16/h5-6,10H,4,7-9H2,1-3H3
InChIKeyYDFNRCXLDRAFSI-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.33
Rot. Bonds3

About [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-ethylthiophen-2-yl)methanone

[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-ethylthiophen-2-yl)methanone (PubChem CID 114781702) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-ethylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-ethylthiophen-2-yl)methanone
PubChem CID114781702
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC Name[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-ethylthiophen-2-yl)methanone
SMILESCCc1ccc(C(=O)N2CC(CBr)OC(C)(C)C2)s1
InChIInChI=1S/C14H20BrNO2S/c1-4-11-5-6-12(19-11)13(17)16-8-10(7-15)18-14(2,3)9-16/h5-6,10H,4,7-9H2,1-3H3
InChIKeyYDFNRCXLDRAFSI-UHFFFAOYSA-N
XLogP3.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-ethylthiophen-2-yl)methanone?
The IUPAC name of [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-ethylthiophen-2-yl)methanone (CID 114781702) is [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-ethylthiophen-2-yl)methanone.
What is the SMILES notation for [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-ethylthiophen-2-yl)methanone?
The canonical SMILES for [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-ethylthiophen-2-yl)methanone is CCc1ccc(C(=O)N2CC(CBr)OC(C)(C)C2)s1.
What is the InChIKey of [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-ethylthiophen-2-yl)methanone?
The InChIKey is YDFNRCXLDRAFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-4-11-5-6-12(19-11)13(17)16-8-10(7-15)18-14(2,3)9-16/h5-6,10H,4,7-9H2,1-3H3.
What are the key properties of [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-ethylthiophen-2-yl)methanone?
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-ethylthiophen-2-yl)methanone has a molecular weight of 346.29 g/mol, XLogP of 3.33, 3 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]-(5-ethylthiophen-2-yl)methanone is sourced from PubChem (CID 114781702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).