2-benzylsulfanyl-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone

C15H21NO2S — CID 889316

IUPAC2-benzylsulfanyl-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone
SMILESC[C@@H]1CN(C(=O)CSCc2ccccc2)C[C@H](C)O1
InChIInChI=1S/C15H21NO2S/c1-12-8-16(9-13(2)18-12)15(17)11-19-10-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3/t12-,13+
InChIKeyLWILKIRVYWGVMH-BETUJISGSA-N
MW279.40 g/mol
LogP2.56
Rot. Bonds4

About 2-benzylsulfanyl-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone

2-benzylsulfanyl-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone (PubChem CID 889316) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone
PubChem CID889316
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name2-benzylsulfanyl-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone
SMILESC[C@@H]1CN(C(=O)CSCc2ccccc2)C[C@H](C)O1
InChIInChI=1S/C15H21NO2S/c1-12-8-16(9-13(2)18-12)15(17)11-19-10-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3/t12-,13+
InChIKeyLWILKIRVYWGVMH-BETUJISGSA-N
XLogP2.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzylsulfanyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 889317
2-benzylsulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 4114779
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-phenylbutan-1-one
CID 807657
2-benzylsulfonyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 1094085
N-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-2-phenylacetamide
CID 51160848
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-phenylphenyl)ethanone
CID 973340
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridin-2-ylsulfanylethanone
CID 25337251
2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanylacetamide
CID 47030863
2-(2-aminophenyl)sulfanyl-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 43248979
(2,6-dimethylmorpholin-4-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 112759878
1-(2,6-dimethylmorpholin-4-yl)-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone
CID 49014043
3-[1-(2-benzylsulfanylacetyl)azetidin-3-yl]imidazolidine-2,4-dione
CID 121017227

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone?
The IUPAC name of 2-benzylsulfanyl-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone (CID 889316) is 2-benzylsulfanyl-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone is C[C@@H]1CN(C(=O)CSCc2ccccc2)C[C@H](C)O1.
What is the InChIKey of 2-benzylsulfanyl-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone?
The InChIKey is LWILKIRVYWGVMH-BETUJISGSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-12-8-16(9-13(2)18-12)15(17)11-19-10-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3/t12-,13+.
What are the key properties of 2-benzylsulfanyl-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone?
2-benzylsulfanyl-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone has a molecular weight of 279.40 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone is sourced from PubChem (CID 889316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).