2-(2,3-dihydro-1H-inden-5-yl)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone

C16H21NO3S2 — CID 124607385

IUPAC2-(2,3-dihydro-1H-inden-5-yl)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone
SMILESCS(=O)(=O)[C@@H]1CSCCN1C(=O)Cc1ccc2c(c1)CCC2
InChIInChI=1S/C16H21NO3S2/c1-22(19,20)16-11-21-8-7-17(16)15(18)10-12-5-6-13-3-2-4-14(13)9-12/h5-6,9,16H,2-4,7-8,10-11H2,1H3/t16-/m1/s1
InChIKeyYCVJDFSOZOHJNF-MRXNPFEDSA-N
MW339.48 g/mol
LogP1.66
Rot. Bonds3

About 2-(2,3-dihydro-1H-inden-5-yl)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone

2-(2,3-dihydro-1H-inden-5-yl)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone (PubChem CID 124607385) has the molecular formula C16H21NO3S2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-5-yl)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-5-yl)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone
PubChem CID124607385
Molecular FormulaC16H21NO3S2
Molecular Weight339.48 g/mol
Exact Mass339.10
IUPAC Name2-(2,3-dihydro-1H-inden-5-yl)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone
SMILESCS(=O)(=O)[C@@H]1CSCCN1C(=O)Cc1ccc2c(c1)CCC2
InChIInChI=1S/C16H21NO3S2/c1-22(19,20)16-11-21-8-7-17(16)15(18)10-12-5-6-13-3-2-4-14(13)9-12/h5-6,9,16H,2-4,7-8,10-11H2,1H3/t16-/m1/s1
InChIKeyYCVJDFSOZOHJNF-MRXNPFEDSA-N
XLogP1.66
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(difluoromethyl)phenyl]-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone
CID 129358749
1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylethanone
CID 66382518
2-(2,3-dihydro-1H-inden-5-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 110804573
4-(3-methylsulfonylthiomorpholin-4-yl)-4-oxobutanoic acid
CID 66384140
3-(3-methylsulfonylthiomorpholin-4-yl)-3-oxopropanethioamide
CID 66384218
1-(4-methylsulfonylpiperazin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 51252178
4-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one
CID 66383779
5-(3-methylsulfonylthiomorpholine-4-carbonyl)furan-3-carboxylic acid
CID 104607707
(4R)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]-4-phenylpentan-1-one
CID 129380735
2-(2-aminophenoxy)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone
CID 66381773
2-(2,3-dihydro-1H-inden-5-yl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110767307
(4-aminophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 66383330

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-5-yl)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone?
The IUPAC name of 2-(2,3-dihydro-1H-inden-5-yl)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone (CID 124607385) is 2-(2,3-dihydro-1H-inden-5-yl)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-5-yl)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-5-yl)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone is CS(=O)(=O)[C@@H]1CSCCN1C(=O)Cc1ccc2c(c1)CCC2.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-5-yl)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone?
The InChIKey is YCVJDFSOZOHJNF-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H21NO3S2/c1-22(19,20)16-11-21-8-7-17(16)15(18)10-12-5-6-13-3-2-4-14(13)9-12/h5-6,9,16H,2-4,7-8,10-11H2,1H3/t16-/m1/s1.
What are the key properties of 2-(2,3-dihydro-1H-inden-5-yl)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone?
2-(2,3-dihydro-1H-inden-5-yl)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone has a molecular weight of 339.48 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-5-yl)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone is sourced from PubChem (CID 124607385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).