2-(3,4-dihydro-2H-chromen-4-yl)-1-(4-methylthiomorpholin-3-yl)ethanone

C16H21NO2S — CID 103595189

IUPAC2-(3,4-dihydro-2H-chromen-4-yl)-1-(4-methylthiomorpholin-3-yl)ethanone
SMILESCN1CCSCC1C(=O)CC1CCOc2ccccc21
InChIInChI=1S/C16H21NO2S/c1-17-7-9-20-11-14(17)15(18)10-12-6-8-19-16-5-3-2-4-13(12)16/h2-5,12,14H,6-11H2,1H3
InChIKeyISJUCZVVQLLGQB-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.56
Rot. Bonds3

About 2-(3,4-dihydro-2H-chromen-4-yl)-1-(4-methylthiomorpholin-3-yl)ethanone

2-(3,4-dihydro-2H-chromen-4-yl)-1-(4-methylthiomorpholin-3-yl)ethanone (PubChem CID 103595189) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-4-yl)-1-(4-methylthiomorpholin-3-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromen-4-yl)-1-(4-methylthiomorpholin-3-yl)ethanone
PubChem CID103595189
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name2-(3,4-dihydro-2H-chromen-4-yl)-1-(4-methylthiomorpholin-3-yl)ethanone
SMILESCN1CCSCC1C(=O)CC1CCOc2ccccc21
InChIInChI=1S/C16H21NO2S/c1-17-7-9-20-11-14(17)15(18)10-12-6-8-19-16-5-3-2-4-13(12)16/h2-5,12,14H,6-11H2,1H3
InChIKeyISJUCZVVQLLGQB-UHFFFAOYSA-N
XLogP2.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dihydro-2H-chromen-4-yl)-1-(1,4-oxathian-2-yl)ethanone
CID 113451283
1-(3,4-dihydro-2H-chromen-4-yl)propan-2-one
CID 14203080
2-(3,4-dihydro-2H-chromen-4-yl)-1-(thiolan-2-yl)ethanone
CID 113451289
2-(3,4-dihydro-2H-chromen-4-yl)-1-(3-methyloxolan-2-yl)ethanone
CID 115798747
1-(3,4-dihydro-2H-chromen-4-yl)-3-(dimethylamino)propan-2-one
CID 104769876
1-(3,4-dihydro-2H-chromen-4-yl)pentan-2-one
CID 104769754
2-(3,4-dihydro-2H-chromen-4-yl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 111425138
2-(3,4-dihydro-2H-chromen-4-yl)-1-phenylethanone
CID 104769745
2-(3,4-dihydro-2H-chromen-4-yl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 56792165
1-(3,4-dihydro-2H-chromen-4-yl)-3-hydroxyhexan-2-one
CID 103454025
2-[(4S)-3,4-dihydro-2H-chromen-4-yl]-N-(thian-4-ylmethyl)acetamide
CID 97214483
1-(3,4-dihydro-2H-chromen-4-yl)hexan-2-one
CID 104769879

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromen-4-yl)-1-(4-methylthiomorpholin-3-yl)ethanone?
The IUPAC name of 2-(3,4-dihydro-2H-chromen-4-yl)-1-(4-methylthiomorpholin-3-yl)ethanone (CID 103595189) is 2-(3,4-dihydro-2H-chromen-4-yl)-1-(4-methylthiomorpholin-3-yl)ethanone.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-4-yl)-1-(4-methylthiomorpholin-3-yl)ethanone?
The canonical SMILES for 2-(3,4-dihydro-2H-chromen-4-yl)-1-(4-methylthiomorpholin-3-yl)ethanone is CN1CCSCC1C(=O)CC1CCOc2ccccc21.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-4-yl)-1-(4-methylthiomorpholin-3-yl)ethanone?
The InChIKey is ISJUCZVVQLLGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-17-7-9-20-11-14(17)15(18)10-12-6-8-19-16-5-3-2-4-13(12)16/h2-5,12,14H,6-11H2,1H3.
What are the key properties of 2-(3,4-dihydro-2H-chromen-4-yl)-1-(4-methylthiomorpholin-3-yl)ethanone?
2-(3,4-dihydro-2H-chromen-4-yl)-1-(4-methylthiomorpholin-3-yl)ethanone has a molecular weight of 291.42 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-chromen-4-yl)-1-(4-methylthiomorpholin-3-yl)ethanone is sourced from PubChem (CID 103595189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).