4-(2,2,2-trifluoroethylcarbamoyl)thiomorpholine-3-carboxylic acid

C8H11F3N2O3S — CID 82904463

IUPAC4-(2,2,2-trifluoroethylcarbamoyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)NCC(F)(F)F
InChIInChI=1S/C8H11F3N2O3S/c9-8(10,11)4-12-7(16)13-1-2-17-3-5(13)6(14)15/h5H,1-4H2,(H,12,16)(H,14,15)
InChIKeyXCUYLVZQFJVWBC-UHFFFAOYSA-N
MW272.25 g/mol
LogP0.76
Rot. Bonds2

About 4-(2,2,2-trifluoroethylcarbamoyl)thiomorpholine-3-carboxylic acid

4-(2,2,2-trifluoroethylcarbamoyl)thiomorpholine-3-carboxylic acid (PubChem CID 82904463) has the molecular formula C8H11F3N2O3S and a molecular weight of 272.25 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethylcarbamoyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethylcarbamoyl)thiomorpholine-3-carboxylic acid
PubChem CID82904463
Molecular FormulaC8H11F3N2O3S
Molecular Weight272.25 g/mol
Exact Mass272.04
IUPAC Name4-(2,2,2-trifluoroethylcarbamoyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)NCC(F)(F)F
InChIInChI=1S/C8H11F3N2O3S/c9-8(10,11)4-12-7(16)13-1-2-17-3-5(13)6(14)15/h5H,1-4H2,(H,12,16)(H,14,15)
InChIKeyXCUYLVZQFJVWBC-UHFFFAOYSA-N
XLogP0.76
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-methylbutylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 82906431
4-[(1-methylcyclopentyl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82906238
4-(pent-3-ynylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 116644822
4-[2-(2,2-dimethylpropanoylamino)acetyl]thiomorpholine-3-carboxylic acid
CID 78980264
4-(2-propan-2-yloxyethylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 104763755
4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82904716
4-[2-(azetidin-3-yl)acetyl]thiomorpholine-3-carboxylic acid
CID 82904022
4-[(2-methylthiolan-2-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82906360
4-[(1-methylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82905520
4-[(4-methoxyphenyl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82901955
4-[(2,2-dimethylcyclopropyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82905297
4-(pyridin-3-ylmethylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 82903979

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethylcarbamoyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(2,2,2-trifluoroethylcarbamoyl)thiomorpholine-3-carboxylic acid (CID 82904463) is 4-(2,2,2-trifluoroethylcarbamoyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(2,2,2-trifluoroethylcarbamoyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(2,2,2-trifluoroethylcarbamoyl)thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1C(=O)NCC(F)(F)F.
What is the InChIKey of 4-(2,2,2-trifluoroethylcarbamoyl)thiomorpholine-3-carboxylic acid?
The InChIKey is XCUYLVZQFJVWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O3S/c9-8(10,11)4-12-7(16)13-1-2-17-3-5(13)6(14)15/h5H,1-4H2,(H,12,16)(H,14,15).
What are the key properties of 4-(2,2,2-trifluoroethylcarbamoyl)thiomorpholine-3-carboxylic acid?
4-(2,2,2-trifluoroethylcarbamoyl)thiomorpholine-3-carboxylic acid has a molecular weight of 272.25 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethylcarbamoyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82904463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).