(2,3-difluorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone

C12H13F2NO3S2 — CID 66382642

IUPAC(2,3-difluorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
SMILESCS(=O)(=O)C1CSCCN1C(=O)c1cccc(F)c1F
InChIInChI=1S/C12H13F2NO3S2/c1-20(17,18)10-7-19-6-5-15(10)12(16)8-3-2-4-9(13)11(8)14/h2-4,10H,5-7H2,1H3
InChIKeyWEZWYOYCWOQCQE-UHFFFAOYSA-N
MW321.37 g/mol
LogP1.52
Rot. Bonds2

About (2,3-difluorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone

(2,3-difluorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone (PubChem CID 66382642) has the molecular formula C12H13F2NO3S2 and a molecular weight of 321.37 g/mol. Its IUPAC name is (2,3-difluorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(2,3-difluorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
PubChem CID66382642
Molecular FormulaC12H13F2NO3S2
Molecular Weight321.37 g/mol
Exact Mass321.03
IUPAC Name(2,3-difluorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
SMILESCS(=O)(=O)C1CSCCN1C(=O)c1cccc(F)c1F
InChIInChI=1S/C12H13F2NO3S2/c1-20(17,18)10-7-19-6-5-15(10)12(16)8-3-2-4-9(13)11(8)14/h2-4,10H,5-7H2,1H3
InChIKeyWEZWYOYCWOQCQE-UHFFFAOYSA-N
XLogP1.52
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-bromo-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 107952634
(4-fluoro-2-hydroxyphenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 103888895
3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid
CID 66384223
(2-bromo-4-chlorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 103765707
(4-aminophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 66383330
(4-hydrazinylphenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 66383483
2-methyl-5-(3-methylsulfonylthiomorpholine-4-carbonyl)-1H-pyridin-4-one
CID 103749673
(3-bromo-2-pyridinyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 107519120
(5-chloro-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66377730
(6-chloropyridazin-3-yl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 66383223
(2S)-2-(3-fluorophenoxy)-1-[(3S)-3-methylsulfonylthiomorpholin-4-yl]propan-1-one
CID 125131194
2-[3-(3-methylsulfonylthiomorpholine-4-carbonyl)phenoxy]acetic acid
CID 119186354

Frequently Asked Questions

What is the IUPAC name of (2,3-difluorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone?
The IUPAC name of (2,3-difluorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone (CID 66382642) is (2,3-difluorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (2,3-difluorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone?
The canonical SMILES for (2,3-difluorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone is CS(=O)(=O)C1CSCCN1C(=O)c1cccc(F)c1F.
What is the InChIKey of (2,3-difluorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone?
The InChIKey is WEZWYOYCWOQCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3S2/c1-20(17,18)10-7-19-6-5-15(10)12(16)8-3-2-4-9(13)11(8)14/h2-4,10H,5-7H2,1H3.
What are the key properties of (2,3-difluorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone?
(2,3-difluorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone has a molecular weight of 321.37 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 66382642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).