3-(2,3-dihydro-1-benzofuran-5-yl)-1-(4-methylthiomorpholin-3-yl)propan-1-one

C16H21NO2S — CID 103595482

IUPAC3-(2,3-dihydro-1-benzofuran-5-yl)-1-(4-methylthiomorpholin-3-yl)propan-1-one
SMILESCN1CCSCC1C(=O)CCc1ccc2c(c1)CCO2
InChIInChI=1S/C16H21NO2S/c1-17-7-9-20-11-14(17)15(18)4-2-12-3-5-16-13(10-12)6-8-19-16/h3,5,10,14H,2,4,6-9,11H2,1H3
InChIKeyMJTDERVQZKKAOM-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.17
Rot. Bonds4

About 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(4-methylthiomorpholin-3-yl)propan-1-one

3-(2,3-dihydro-1-benzofuran-5-yl)-1-(4-methylthiomorpholin-3-yl)propan-1-one (PubChem CID 103595482) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(4-methylthiomorpholin-3-yl)propan-1-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-5-yl)-1-(4-methylthiomorpholin-3-yl)propan-1-one
PubChem CID103595482
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name3-(2,3-dihydro-1-benzofuran-5-yl)-1-(4-methylthiomorpholin-3-yl)propan-1-one
SMILESCN1CCSCC1C(=O)CCc1ccc2c(c1)CCO2
InChIInChI=1S/C16H21NO2S/c1-17-7-9-20-11-14(17)15(18)4-2-12-3-5-16-13(10-12)6-8-19-16/h3,5,10,14H,2,4,6-9,11H2,1H3
InChIKeyMJTDERVQZKKAOM-UHFFFAOYSA-N
XLogP2.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dihydro-1-benzofuran-5-yl)-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)propan-1-one
CID 171948795
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylthiomorpholin-3-yl)methanone
CID 103595473
1-(4-aminocyclohexyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 116557379
2-(3,4-dihydro-2H-chromen-4-yl)-1-(4-methylthiomorpholin-3-yl)ethanone
CID 103595189
1-(2,3-dihydro-1-benzofuran-5-yl)-4-(dimethylamino)-4-methylpentan-3-one
CID 79047128
1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperazin-1-yl]ethanone
CID 163350132
2-(3,4-dichlorophenyl)-1-(4-methylthiomorpholin-3-yl)ethanone
CID 103595311
4-amino-1-(2,3-dihydro-1-benzofuran-5-yl)pentan-3-one
CID 116551761
1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhex-4-en-3-one
CID 103455479
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 171948792
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methylpyrrolidin-3-yl)propan-1-one
CID 116570041
1-(4-aminopiperidin-1-yl)-4-(2,3-dihydro-1-benzofuran-5-yl)butan-2-one
CID 116593300

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(4-methylthiomorpholin-3-yl)propan-1-one?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(4-methylthiomorpholin-3-yl)propan-1-one (CID 103595482) is 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(4-methylthiomorpholin-3-yl)propan-1-one.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(4-methylthiomorpholin-3-yl)propan-1-one?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(4-methylthiomorpholin-3-yl)propan-1-one is CN1CCSCC1C(=O)CCc1ccc2c(c1)CCO2.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(4-methylthiomorpholin-3-yl)propan-1-one?
The InChIKey is MJTDERVQZKKAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-17-7-9-20-11-14(17)15(18)4-2-12-3-5-16-13(10-12)6-8-19-16/h3,5,10,14H,2,4,6-9,11H2,1H3.
What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(4-methylthiomorpholin-3-yl)propan-1-one?
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(4-methylthiomorpholin-3-yl)propan-1-one has a molecular weight of 291.42 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(4-methylthiomorpholin-3-yl)propan-1-one is sourced from PubChem (CID 103595482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).