ethyl 4-(2,2,2-trifluoroacetyl)thiomorpholine-3-carboxylate

C9H12F3NO3S — CID 63374601

IUPACethyl 4-(2,2,2-trifluoroacetyl)thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO3S/c1-2-16-7(14)6-5-17-4-3-13(6)8(15)9(10,11)12/h6H,2-5H2,1H3
InChIKeyFTZJDWYBDUFOSU-UHFFFAOYSA-N
MW271.26 g/mol
LogP1.06
Rot. Bonds2

About ethyl 4-(2,2,2-trifluoroacetyl)thiomorpholine-3-carboxylate

ethyl 4-(2,2,2-trifluoroacetyl)thiomorpholine-3-carboxylate (PubChem CID 63374601) has the molecular formula C9H12F3NO3S and a molecular weight of 271.26 g/mol. Its IUPAC name is ethyl 4-(2,2,2-trifluoroacetyl)thiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,2,2-trifluoroacetyl)thiomorpholine-3-carboxylate
PubChem CID63374601
Molecular FormulaC9H12F3NO3S
Molecular Weight271.26 g/mol
Exact Mass271.05
IUPAC Nameethyl 4-(2,2,2-trifluoroacetyl)thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO3S/c1-2-16-7(14)6-5-17-4-3-13(6)8(15)9(10,11)12/h6H,2-5H2,1H3
InChIKeyFTZJDWYBDUFOSU-UHFFFAOYSA-N
XLogP1.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,2,2-trifluoroacetyl)thiomorpholine-3-carboxylate?
The IUPAC name of ethyl 4-(2,2,2-trifluoroacetyl)thiomorpholine-3-carboxylate (CID 63374601) is ethyl 4-(2,2,2-trifluoroacetyl)thiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,2,2-trifluoroacetyl)thiomorpholine-3-carboxylate?
The canonical SMILES for ethyl 4-(2,2,2-trifluoroacetyl)thiomorpholine-3-carboxylate is CCOC(=O)C1CSCCN1C(=O)C(F)(F)F.
What is the InChIKey of ethyl 4-(2,2,2-trifluoroacetyl)thiomorpholine-3-carboxylate?
The InChIKey is FTZJDWYBDUFOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3S/c1-2-16-7(14)6-5-17-4-3-13(6)8(15)9(10,11)12/h6H,2-5H2,1H3.
What are the key properties of ethyl 4-(2,2,2-trifluoroacetyl)thiomorpholine-3-carboxylate?
ethyl 4-(2,2,2-trifluoroacetyl)thiomorpholine-3-carboxylate has a molecular weight of 271.26 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,2,2-trifluoroacetyl)thiomorpholine-3-carboxylate is sourced from PubChem (CID 63374601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).