2-phenylthiomorpholine-3-carboxylic acid

C11H13NO2S — CID 82279523

IUPAC2-phenylthiomorpholine-3-carboxylic acid
SMILESO=C(O)C1NCCSC1c1ccccc1
InChIInChI=1S/C11H13NO2S/c13-11(14)9-10(15-7-6-12-9)8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)
InChIKeySHLQLOLTAXLADG-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.52
Rot. Bonds2

About 2-phenylthiomorpholine-3-carboxylic acid

2-phenylthiomorpholine-3-carboxylic acid (PubChem CID 82279523) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 2-phenylthiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name2-phenylthiomorpholine-3-carboxylic acid
PubChem CID82279523
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name2-phenylthiomorpholine-3-carboxylic acid
SMILESO=C(O)C1NCCSC1c1ccccc1
InChIInChI=1S/C11H13NO2S/c13-11(14)9-10(15-7-6-12-9)8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)
InChIKeySHLQLOLTAXLADG-UHFFFAOYSA-N
XLogP1.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenylthiomorpholine-3-carboxylic acid?
The IUPAC name of 2-phenylthiomorpholine-3-carboxylic acid (CID 82279523) is 2-phenylthiomorpholine-3-carboxylic acid.
What is the SMILES notation for 2-phenylthiomorpholine-3-carboxylic acid?
The canonical SMILES for 2-phenylthiomorpholine-3-carboxylic acid is O=C(O)C1NCCSC1c1ccccc1.
What is the InChIKey of 2-phenylthiomorpholine-3-carboxylic acid?
The InChIKey is SHLQLOLTAXLADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c13-11(14)9-10(15-7-6-12-9)8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14).
What are the key properties of 2-phenylthiomorpholine-3-carboxylic acid?
2-phenylthiomorpholine-3-carboxylic acid has a molecular weight of 223.30 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylthiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82279523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).