2-[3-(difluoromethyl)phenyl]-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone

C14H17F2NO3S2 — CID 129358749

IUPAC2-[3-(difluoromethyl)phenyl]-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone
SMILESCS(=O)(=O)[C@@H]1CSCCN1C(=O)Cc1cccc(C(F)F)c1
InChIInChI=1S/C14H17F2NO3S2/c1-22(19,20)13-9-21-6-5-17(13)12(18)8-10-3-2-4-11(7-10)14(15)16/h2-4,7,13-14H,5-6,8-9H2,1H3/t13-/m1/s1
InChIKeyUKMLHLIDEPZNFX-CYBMUJFWSA-N
MW349.42 g/mol
LogP2.11
Rot. Bonds4

About 2-[3-(difluoromethyl)phenyl]-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone

2-[3-(difluoromethyl)phenyl]-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone (PubChem CID 129358749) has the molecular formula C14H17F2NO3S2 and a molecular weight of 349.42 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)phenyl]-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-[3-(difluoromethyl)phenyl]-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone
PubChem CID129358749
Molecular FormulaC14H17F2NO3S2
Molecular Weight349.42 g/mol
Exact Mass349.06
IUPAC Name2-[3-(difluoromethyl)phenyl]-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone
SMILESCS(=O)(=O)[C@@H]1CSCCN1C(=O)Cc1cccc(C(F)F)c1
InChIInChI=1S/C14H17F2NO3S2/c1-22(19,20)13-9-21-6-5-17(13)12(18)8-10-3-2-4-11(7-10)14(15)16/h2-4,7,13-14H,5-6,8-9H2,1H3/t13-/m1/s1
InChIKeyUKMLHLIDEPZNFX-CYBMUJFWSA-N
XLogP2.11
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1H-inden-5-yl)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone
CID 124607385
(4R)-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]-4-phenylpentan-1-one
CID 129380735
1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylethanone
CID 66382518
2-(4-methylphenyl)sulfanyl-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone
CID 125130608
(2S)-2-(3-fluorophenoxy)-1-[(3S)-3-methylsulfonylthiomorpholin-4-yl]propan-1-one
CID 125131194
4-(3-methylsulfonylthiomorpholin-4-yl)-4-oxobutanoic acid
CID 66384140
3-(3-methylsulfonylthiomorpholin-4-yl)-3-oxopropanethioamide
CID 66384218
3-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)propan-1-one
CID 66384162
1-(furan-2-yl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethanone
CID 66382608
(2,3-difluorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 66382642
1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylpropan-1-one
CID 107031839
5-amino-4-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)pentan-1-one
CID 82688884

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)phenyl]-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone?
The IUPAC name of 2-[3-(difluoromethyl)phenyl]-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone (CID 129358749) is 2-[3-(difluoromethyl)phenyl]-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone.
What is the SMILES notation for 2-[3-(difluoromethyl)phenyl]-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone?
The canonical SMILES for 2-[3-(difluoromethyl)phenyl]-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone is CS(=O)(=O)[C@@H]1CSCCN1C(=O)Cc1cccc(C(F)F)c1.
What is the InChIKey of 2-[3-(difluoromethyl)phenyl]-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone?
The InChIKey is UKMLHLIDEPZNFX-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H17F2NO3S2/c1-22(19,20)13-9-21-6-5-17(13)12(18)8-10-3-2-4-11(7-10)14(15)16/h2-4,7,13-14H,5-6,8-9H2,1H3/t13-/m1/s1.
What are the key properties of 2-[3-(difluoromethyl)phenyl]-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone?
2-[3-(difluoromethyl)phenyl]-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone has a molecular weight of 349.42 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)phenyl]-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone is sourced from PubChem (CID 129358749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).