1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-4-thiophen-2-ylbutan-1-one

C15H22ClNO2S — CID 114781333

IUPAC1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-4-thiophen-2-ylbutan-1-one
SMILESCC1(C)CN(C(=O)CCCc2cccs2)CC(CCl)O1
InChIInChI=1S/C15H22ClNO2S/c1-15(2)11-17(10-12(9-16)19-15)14(18)7-3-5-13-6-4-8-20-13/h4,6,8,12H,3,5,7,9-11H2,1-2H3
InChIKeyVAUVFFZWPOFPBF-UHFFFAOYSA-N
MW315.87 g/mol
LogP3.32
Rot. Bonds5

About 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-4-thiophen-2-ylbutan-1-one

1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-4-thiophen-2-ylbutan-1-one (PubChem CID 114781333) has the molecular formula C15H22ClNO2S and a molecular weight of 315.87 g/mol. Its IUPAC name is 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-4-thiophen-2-ylbutan-1-one
PubChem CID114781333
Molecular FormulaC15H22ClNO2S
Molecular Weight315.87 g/mol
Exact Mass315.11
IUPAC Name1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-4-thiophen-2-ylbutan-1-one
SMILESCC1(C)CN(C(=O)CCCc2cccs2)CC(CCl)O1
InChIInChI=1S/C15H22ClNO2S/c1-15(2)11-17(10-12(9-16)19-15)14(18)7-3-5-13-6-4-8-20-13/h4,6,8,12H,3,5,7,9-11H2,1-2H3
InChIKeyVAUVFFZWPOFPBF-UHFFFAOYSA-N
XLogP3.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 53.32
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

1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]heptan-1-one
CID 114781375
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 72849026
1-(4-hydroxy-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 80706917
1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95355874
(3aS,6aS)-2-methyl-5-(4-thiophen-2-ylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 122557235
3-methyl-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-3-carboxylic acid
CID 63146335
[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-(3-ethylthiophen-2-yl)methanone
CID 114781198
1-(3-chloro-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 102961373
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 120807749
1-(2-methylmorpholin-4-yl)-4-thiophen-2-ylbutan-1-one
CID 47016281
3-methyl-1-(4-thiophen-2-ylbutanoyl)piperidin-4-one
CID 114499910
1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-2-(4-chlorophenoxy)ethanone
CID 114781317

Frequently Asked Questions

What is the IUPAC name of 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-4-thiophen-2-ylbutan-1-one (CID 114781333) is 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-4-thiophen-2-ylbutan-1-one is CC1(C)CN(C(=O)CCCc2cccs2)CC(CCl)O1.
What is the InChIKey of 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-4-thiophen-2-ylbutan-1-one?
The InChIKey is VAUVFFZWPOFPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2S/c1-15(2)11-17(10-12(9-16)19-15)14(18)7-3-5-13-6-4-8-20-13/h4,6,8,12H,3,5,7,9-11H2,1-2H3.
What are the key properties of 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-4-thiophen-2-ylbutan-1-one?
1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-4-thiophen-2-ylbutan-1-one has a molecular weight of 315.87 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 114781333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).