2-(3-methylsulfonylphenoxy)-1-thiomorpholin-4-ylethanone

C13H17NO4S2 — CID 56797127

IUPAC2-(3-methylsulfonylphenoxy)-1-thiomorpholin-4-ylethanone
SMILESCS(=O)(=O)c1cccc(OCC(=O)N2CCSCC2)c1
InChIInChI=1S/C13H17NO4S2/c1-20(16,17)12-4-2-3-11(9-12)18-10-13(15)14-5-7-19-8-6-14/h2-4,9H,5-8,10H2,1H3
InChIKeyCLUPZNRQSNTMLY-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.04
Rot. Bonds4

About 2-(3-methylsulfonylphenoxy)-1-thiomorpholin-4-ylethanone

2-(3-methylsulfonylphenoxy)-1-thiomorpholin-4-ylethanone (PubChem CID 56797127) has the molecular formula C13H17NO4S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-(3-methylsulfonylphenoxy)-1-thiomorpholin-4-ylethanone.

Molecular Properties

Compound Name2-(3-methylsulfonylphenoxy)-1-thiomorpholin-4-ylethanone
PubChem CID56797127
Molecular FormulaC13H17NO4S2
Molecular Weight315.42 g/mol
Exact Mass315.06
IUPAC Name2-(3-methylsulfonylphenoxy)-1-thiomorpholin-4-ylethanone
SMILESCS(=O)(=O)c1cccc(OCC(=O)N2CCSCC2)c1
InChIInChI=1S/C13H17NO4S2/c1-20(16,17)12-4-2-3-11(9-12)18-10-13(15)14-5-7-19-8-6-14/h2-4,9H,5-8,10H2,1H3
InChIKeyCLUPZNRQSNTMLY-UHFFFAOYSA-N
XLogP1.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-cyclopropylpiperazin-1-yl)-2-(3-methylsulfonylphenoxy)ethanone
CID 56799528
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone
CID 94140358
1-[(4S)-4-methylazepan-1-yl]-2-(3-methylsulfonylphenoxy)ethanone
CID 95591231
1-cyclopropyl-2-(3-methylsulfonylphenoxy)ethanone
CID 63904019
1-(2-methyl-6-phenylmorpholin-4-yl)-2-(3-methylsulfonylphenoxy)ethanone
CID 47914947
[4-(2-oxo-2-thiomorpholin-4-ylethoxy)phenyl]boronic acid
CID 67452037
2-(4-ethylphenoxy)-1-thiomorpholin-4-ylethanone
CID 143724139
1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone
CID 94627600
4-(3-methylsulfonylphenoxy)butan-1-ol
CID 43612928
butyl 2-(3-methylsulfonylphenoxy)acetate
CID 54942460
1-(4-iodophenyl)-2-(3-methylsulfonylphenoxy)ethanone
CID 43612905
1-(2,5-dichlorothiophen-3-yl)-2-(3-methylsulfonylphenoxy)ethanone
CID 43612904

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfonylphenoxy)-1-thiomorpholin-4-ylethanone?
The IUPAC name of 2-(3-methylsulfonylphenoxy)-1-thiomorpholin-4-ylethanone (CID 56797127) is 2-(3-methylsulfonylphenoxy)-1-thiomorpholin-4-ylethanone.
What is the SMILES notation for 2-(3-methylsulfonylphenoxy)-1-thiomorpholin-4-ylethanone?
The canonical SMILES for 2-(3-methylsulfonylphenoxy)-1-thiomorpholin-4-ylethanone is CS(=O)(=O)c1cccc(OCC(=O)N2CCSCC2)c1.
What is the InChIKey of 2-(3-methylsulfonylphenoxy)-1-thiomorpholin-4-ylethanone?
The InChIKey is CLUPZNRQSNTMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S2/c1-20(16,17)12-4-2-3-11(9-12)18-10-13(15)14-5-7-19-8-6-14/h2-4,9H,5-8,10H2,1H3.
What are the key properties of 2-(3-methylsulfonylphenoxy)-1-thiomorpholin-4-ylethanone?
2-(3-methylsulfonylphenoxy)-1-thiomorpholin-4-ylethanone has a molecular weight of 315.42 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfonylphenoxy)-1-thiomorpholin-4-ylethanone is sourced from PubChem (CID 56797127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).