4-(5-fluoropyrimidin-2-yl)thiomorpholine-3-carboxylic acid

C9H10FN3O2S — CID 104606020

IUPAC4-(5-fluoropyrimidin-2-yl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1c1ncc(F)cn1
InChIInChI=1S/C9H10FN3O2S/c10-6-3-11-9(12-4-6)13-1-2-16-5-7(13)8(14)15/h3-4,7H,1-2,5H2,(H,14,15)
InChIKeyLAGAXCUERSYOQG-UHFFFAOYSA-N
MW243.26 g/mol
LogP0.62
Rot. Bonds2

About 4-(5-fluoropyrimidin-2-yl)thiomorpholine-3-carboxylic acid

4-(5-fluoropyrimidin-2-yl)thiomorpholine-3-carboxylic acid (PubChem CID 104606020) has the molecular formula C9H10FN3O2S and a molecular weight of 243.26 g/mol. Its IUPAC name is 4-(5-fluoropyrimidin-2-yl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(5-fluoropyrimidin-2-yl)thiomorpholine-3-carboxylic acid
PubChem CID104606020
Molecular FormulaC9H10FN3O2S
Molecular Weight243.26 g/mol
Exact Mass243.05
IUPAC Name4-(5-fluoropyrimidin-2-yl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1c1ncc(F)cn1
InChIInChI=1S/C9H10FN3O2S/c10-6-3-11-9(12-4-6)13-1-2-16-5-7(13)8(14)15/h3-4,7H,1-2,5H2,(H,14,15)
InChIKeyLAGAXCUERSYOQG-UHFFFAOYSA-N
XLogP0.62
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoropyrimidin-2-yl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(5-fluoropyrimidin-2-yl)thiomorpholine-3-carboxylic acid (CID 104606020) is 4-(5-fluoropyrimidin-2-yl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(5-fluoropyrimidin-2-yl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(5-fluoropyrimidin-2-yl)thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1c1ncc(F)cn1.
What is the InChIKey of 4-(5-fluoropyrimidin-2-yl)thiomorpholine-3-carboxylic acid?
The InChIKey is LAGAXCUERSYOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN3O2S/c10-6-3-11-9(12-4-6)13-1-2-16-5-7(13)8(14)15/h3-4,7H,1-2,5H2,(H,14,15).
What are the key properties of 4-(5-fluoropyrimidin-2-yl)thiomorpholine-3-carboxylic acid?
4-(5-fluoropyrimidin-2-yl)thiomorpholine-3-carboxylic acid has a molecular weight of 243.26 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoropyrimidin-2-yl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 104606020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).