5-(thiomorpholin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole

C9H12F3N3OS — CID 66444463

IUPAC5-(thiomorpholin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
SMILESFC(F)(F)Cc1noc(CC2CSCCN2)n1
InChIInChI=1S/C9H12F3N3OS/c10-9(11,12)4-7-14-8(16-15-7)3-6-5-17-2-1-13-6/h6,13H,1-5H2
InChIKeyKHOWTAACDHERJZ-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.42
Rot. Bonds3

About 5-(thiomorpholin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole

5-(thiomorpholin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole (PubChem CID 66444463) has the molecular formula C9H12F3N3OS and a molecular weight of 267.28 g/mol. Its IUPAC name is 5-(thiomorpholin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(thiomorpholin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
PubChem CID66444463
Molecular FormulaC9H12F3N3OS
Molecular Weight267.28 g/mol
Exact Mass267.07
IUPAC Name5-(thiomorpholin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
SMILESFC(F)(F)Cc1noc(CC2CSCCN2)n1
InChIInChI=1S/C9H12F3N3OS/c10-9(11,12)4-7-14-8(16-15-7)3-6-5-17-2-1-13-6/h6,13H,1-5H2
InChIKeyKHOWTAACDHERJZ-UHFFFAOYSA-N
XLogP1.42
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(thiomorpholin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(thiomorpholin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole (CID 66444463) is 5-(thiomorpholin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(thiomorpholin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(thiomorpholin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole is FC(F)(F)Cc1noc(CC2CSCCN2)n1.
What is the InChIKey of 5-(thiomorpholin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The InChIKey is KHOWTAACDHERJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3OS/c10-9(11,12)4-7-14-8(16-15-7)3-6-5-17-2-1-13-6/h6,13H,1-5H2.
What are the key properties of 5-(thiomorpholin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
5-(thiomorpholin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole has a molecular weight of 267.28 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(thiomorpholin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 66444463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).