(2S)-3,3-difluoro-2-methyl-1-thiomorpholin-4-ylbutan-1-one

C9H15F2NOS — CID 129348321

IUPAC(2S)-3,3-difluoro-2-methyl-1-thiomorpholin-4-ylbutan-1-one
SMILESC[C@@H](C(=O)N1CCSCC1)C(C)(F)F
InChIInChI=1S/C9H15F2NOS/c1-7(9(2,10)11)8(13)12-3-5-14-6-4-12/h7H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyGHTKTKNVBFLIMA-ZETCQYMHSA-N
MW223.29 g/mol
LogP1.85
Rot. Bonds2

About (2S)-3,3-difluoro-2-methyl-1-thiomorpholin-4-ylbutan-1-one

(2S)-3,3-difluoro-2-methyl-1-thiomorpholin-4-ylbutan-1-one (PubChem CID 129348321) has the molecular formula C9H15F2NOS and a molecular weight of 223.29 g/mol. Its IUPAC name is (2S)-3,3-difluoro-2-methyl-1-thiomorpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name(2S)-3,3-difluoro-2-methyl-1-thiomorpholin-4-ylbutan-1-one
PubChem CID129348321
Molecular FormulaC9H15F2NOS
Molecular Weight223.29 g/mol
Exact Mass223.08
IUPAC Name(2S)-3,3-difluoro-2-methyl-1-thiomorpholin-4-ylbutan-1-one
SMILESC[C@@H](C(=O)N1CCSCC1)C(C)(F)F
InChIInChI=1S/C9H15F2NOS/c1-7(9(2,10)11)8(13)12-3-5-14-6-4-12/h7H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyGHTKTKNVBFLIMA-ZETCQYMHSA-N
XLogP1.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-Methylpiperidin-1-yl)-2-(trifluoromethylsulfanyl)ethanone
CID 45815919
4-Butyrylthiomorpholine
CID 784954
2,2,3,3,4,4,5,5,5-Nonafluoro-1-thiomorpholin-4-ylpentan-1-one
CID 2195134
2,2-Difluoro-4-methyl-1-thiomorpholin-4-ylpentan-1-one
CID 57700447
2,2-Difluoro-1-thiomorpholin-4-ylbutan-1-one
CID 68248729
2,2-Difluoro-1-thiomorpholin-4-ylpropan-1-one
CID 89027809
1-[4-(Difluoromethyl)piperidin-1-yl]-2-sulfanylpropan-1-one
CID 131141098
3-Fluoro-2-methyl-1-thiomorpholin-4-ylpropan-1-one
CID 132137652
1-(4,4-Difluoropiperidin-1-yl)-2-methylsulfanylpropan-1-one
CID 169999451
2,2,3,3,4,4,4-Heptafluoro-1-(thiomorpholin-4-yl)butan-1-one
CID 1919400
1-Piperidin-1-yl-2-(trifluoromethylsulfanyl)propan-1-one
CID 45815902
1-(3-Methylpiperidin-1-yl)-2-(trifluoromethylsulfanyl)ethanone
CID 45815962

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-difluoro-2-methyl-1-thiomorpholin-4-ylbutan-1-one?
The IUPAC name of (2S)-3,3-difluoro-2-methyl-1-thiomorpholin-4-ylbutan-1-one (CID 129348321) is (2S)-3,3-difluoro-2-methyl-1-thiomorpholin-4-ylbutan-1-one.
What is the SMILES notation for (2S)-3,3-difluoro-2-methyl-1-thiomorpholin-4-ylbutan-1-one?
The canonical SMILES for (2S)-3,3-difluoro-2-methyl-1-thiomorpholin-4-ylbutan-1-one is C[C@@H](C(=O)N1CCSCC1)C(C)(F)F.
What is the InChIKey of (2S)-3,3-difluoro-2-methyl-1-thiomorpholin-4-ylbutan-1-one?
The InChIKey is GHTKTKNVBFLIMA-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15F2NOS/c1-7(9(2,10)11)8(13)12-3-5-14-6-4-12/h7H,3-6H2,1-2H3/t7-/m0/s1.
What are the key properties of (2S)-3,3-difluoro-2-methyl-1-thiomorpholin-4-ylbutan-1-one?
(2S)-3,3-difluoro-2-methyl-1-thiomorpholin-4-ylbutan-1-one has a molecular weight of 223.29 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-difluoro-2-methyl-1-thiomorpholin-4-ylbutan-1-one is sourced from PubChem (CID 129348321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).