1-(2,2-dimethylthiomorpholin-4-yl)-2,2,3,3-tetrafluoropropan-1-one

C9H13F4NOS — CID 103739962

IUPAC1-(2,2-dimethylthiomorpholin-4-yl)-2,2,3,3-tetrafluoropropan-1-one
SMILESCC1(C)CN(C(=O)C(F)(F)C(F)F)CCS1
InChIInChI=1S/C9H13F4NOS/c1-8(2)5-14(3-4-16-8)7(15)9(12,13)6(10)11/h6H,3-5H2,1-2H3
InChIKeyKGHGBDFFMVYXCO-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.24
Rot. Bonds2

About 1-(2,2-dimethylthiomorpholin-4-yl)-2,2,3,3-tetrafluoropropan-1-one

1-(2,2-dimethylthiomorpholin-4-yl)-2,2,3,3-tetrafluoropropan-1-one (PubChem CID 103739962) has the molecular formula C9H13F4NOS and a molecular weight of 259.27 g/mol. Its IUPAC name is 1-(2,2-dimethylthiomorpholin-4-yl)-2,2,3,3-tetrafluoropropan-1-one.

Molecular Properties

Compound Name1-(2,2-dimethylthiomorpholin-4-yl)-2,2,3,3-tetrafluoropropan-1-one
PubChem CID103739962
Molecular FormulaC9H13F4NOS
Molecular Weight259.27 g/mol
Exact Mass259.07
IUPAC Name1-(2,2-dimethylthiomorpholin-4-yl)-2,2,3,3-tetrafluoropropan-1-one
SMILESCC1(C)CN(C(=O)C(F)(F)C(F)F)CCS1
InChIInChI=1S/C9H13F4NOS/c1-8(2)5-14(3-4-16-8)7(15)9(12,13)6(10)11/h6H,3-5H2,1-2H3
InChIKeyKGHGBDFFMVYXCO-UHFFFAOYSA-N
XLogP2.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2,2,3,3,4,4,5,5,5-Nonafluoro-1-thiomorpholin-4-ylpentan-1-one
CID 2195134
2,2-Difluoro-1-thiomorpholin-4-ylbutan-1-one
CID 68248729
2,2-Difluoro-1-thiomorpholin-4-ylpropan-1-one
CID 89027809
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
2-(1,1,2,2,3,3,3-Heptafluoropropylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 21206559
N,N-diethyl-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetamide
CID 21235246
2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-N,N-dipropylacetamide
CID 21235247
1-Piperidin-1-yl-2-(trifluoromethylsulfanyl)propan-1-one
CID 45815902
1-[4-(2-Tert-butylsulfanylacetyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 60603202
2,2,2-Trifluoro-1-thiomorpholin-4-ylethanone
CID 62727859

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylthiomorpholin-4-yl)-2,2,3,3-tetrafluoropropan-1-one?
The IUPAC name of 1-(2,2-dimethylthiomorpholin-4-yl)-2,2,3,3-tetrafluoropropan-1-one (CID 103739962) is 1-(2,2-dimethylthiomorpholin-4-yl)-2,2,3,3-tetrafluoropropan-1-one.
What is the SMILES notation for 1-(2,2-dimethylthiomorpholin-4-yl)-2,2,3,3-tetrafluoropropan-1-one?
The canonical SMILES for 1-(2,2-dimethylthiomorpholin-4-yl)-2,2,3,3-tetrafluoropropan-1-one is CC1(C)CN(C(=O)C(F)(F)C(F)F)CCS1.
What is the InChIKey of 1-(2,2-dimethylthiomorpholin-4-yl)-2,2,3,3-tetrafluoropropan-1-one?
The InChIKey is KGHGBDFFMVYXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F4NOS/c1-8(2)5-14(3-4-16-8)7(15)9(12,13)6(10)11/h6H,3-5H2,1-2H3.
What are the key properties of 1-(2,2-dimethylthiomorpholin-4-yl)-2,2,3,3-tetrafluoropropan-1-one?
1-(2,2-dimethylthiomorpholin-4-yl)-2,2,3,3-tetrafluoropropan-1-one has a molecular weight of 259.27 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylthiomorpholin-4-yl)-2,2,3,3-tetrafluoropropan-1-one is sourced from PubChem (CID 103739962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).