(2-oxo-2-thiomorpholin-4-ylethyl) 2,2-difluoropropanoate

C9H13F2NO3S — CID 70848240

IUPAC(2-oxo-2-thiomorpholin-4-ylethyl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC(=O)N1CCSCC1
InChIInChI=1S/C9H13F2NO3S/c1-9(10,11)8(14)15-6-7(13)12-2-4-16-5-3-12/h2-6H2,1H3
InChIKeyZZHSGJVASDDOCH-UHFFFAOYSA-N
MW253.27 g/mol
LogP0.76
Rot. Bonds3

About (2-oxo-2-thiomorpholin-4-ylethyl) 2,2-difluoropropanoate

(2-oxo-2-thiomorpholin-4-ylethyl) 2,2-difluoropropanoate (PubChem CID 70848240) has the molecular formula C9H13F2NO3S and a molecular weight of 253.27 g/mol. Its IUPAC name is (2-oxo-2-thiomorpholin-4-ylethyl) 2,2-difluoropropanoate.

Molecular Properties

Compound Name(2-oxo-2-thiomorpholin-4-ylethyl) 2,2-difluoropropanoate
PubChem CID70848240
Molecular FormulaC9H13F2NO3S
Molecular Weight253.27 g/mol
Exact Mass253.06
IUPAC Name(2-oxo-2-thiomorpholin-4-ylethyl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC(=O)N1CCSCC1
InChIInChI=1S/C9H13F2NO3S/c1-9(10,11)8(14)15-6-7(13)12-2-4-16-5-3-12/h2-6H2,1H3
InChIKeyZZHSGJVASDDOCH-UHFFFAOYSA-N
XLogP0.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-oxo-2-thiomorpholin-4-ylethyl) 2,2-difluoropropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Morpholin-4-yl-2-(trifluoromethylsulfanyl)propan-1-one
CID 45815966
1-Thiomorpholin-4-yl-2-(2,2,2-trifluoroethoxy)ethanone
CID 53519814
Ethyl 4-(2,2,2-trifluoroacetyl)thiomorpholine-3-carboxylate
CID 63374601
(2S)-1-morpholin-4-yl-2-(trifluoromethylsulfanyl)propan-1-one
CID 93613931
(2R)-1-morpholin-4-yl-2-(trifluoromethylsulfanyl)propan-1-one
CID 93613932
Ethyl 4-(2,2-difluoroacetyl)thiomorpholine-3-carboxylate
CID 103514736
4-[2-(2,2,2-Trifluoroethoxy)acetyl]thiomorpholine-3-carboxylic acid
CID 113227877
2-(Difluoromethoxy)-1-(2-methylthiomorpholin-4-yl)ethanone
CID 126769533
2-(Difluoromethoxy)-1-(3-methylthiomorpholin-4-yl)ethanone
CID 132290495
Ethyl 2-oxo-2-thiomorpholin-4-ylacetate
CID 60893754
Ethyl 2-(2,6-dimethylthiomorpholin-4-yl)-2-oxoacetate
CID 64119099
Ethyl 2-(2-methylthiomorpholin-4-yl)-2-oxoacetate
CID 116322063

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiomorpholin-4-ylethyl) 2,2-difluoropropanoate?
The IUPAC name of (2-oxo-2-thiomorpholin-4-ylethyl) 2,2-difluoropropanoate (CID 70848240) is (2-oxo-2-thiomorpholin-4-ylethyl) 2,2-difluoropropanoate.
What is the SMILES notation for (2-oxo-2-thiomorpholin-4-ylethyl) 2,2-difluoropropanoate?
The canonical SMILES for (2-oxo-2-thiomorpholin-4-ylethyl) 2,2-difluoropropanoate is CC(F)(F)C(=O)OCC(=O)N1CCSCC1.
What is the InChIKey of (2-oxo-2-thiomorpholin-4-ylethyl) 2,2-difluoropropanoate?
The InChIKey is ZZHSGJVASDDOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO3S/c1-9(10,11)8(14)15-6-7(13)12-2-4-16-5-3-12/h2-6H2,1H3.
What are the key properties of (2-oxo-2-thiomorpholin-4-ylethyl) 2,2-difluoropropanoate?
(2-oxo-2-thiomorpholin-4-ylethyl) 2,2-difluoropropanoate has a molecular weight of 253.27 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiomorpholin-4-ylethyl) 2,2-difluoropropanoate is sourced from PubChem (CID 70848240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).