2-hydroxy-3-thiomorpholin-4-ylpropanoic acid

C7H13NO3S — CID 130593607

IUPAC2-hydroxy-3-thiomorpholin-4-ylpropanoic acid
SMILESO=C(O)C(O)CN1CCSCC1
InChIInChI=1S/C7H13NO3S/c9-6(7(10)11)5-8-1-3-12-4-2-8/h6,9H,1-5H2,(H,10,11)
InChIKeyAVKWFHISOQELDK-UHFFFAOYSA-N
MW191.25 g/mol
LogP-0.52
Rot. Bonds3

About 2-hydroxy-3-thiomorpholin-4-ylpropanoic acid

2-hydroxy-3-thiomorpholin-4-ylpropanoic acid (PubChem CID 130593607) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is 2-hydroxy-3-thiomorpholin-4-ylpropanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-thiomorpholin-4-ylpropanoic acid
PubChem CID130593607
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name2-hydroxy-3-thiomorpholin-4-ylpropanoic acid
SMILESO=C(O)C(O)CN1CCSCC1
InChIInChI=1S/C7H13NO3S/c9-6(7(10)11)5-8-1-3-12-4-2-8/h6,9H,1-5H2,(H,10,11)
InChIKeyAVKWFHISOQELDK-UHFFFAOYSA-N
XLogP-0.52
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-Acetyloxy-3-thiomorpholin-4-ylpropanoic acid
CID 176117852
2-Hydroxy-2-methyl-3-thiomorpholin-4-ylpropanoic acid
CID 64472069
3-(2,6-Dimethylthiomorpholin-4-yl)-2-hydroxy-2-methylpropanoic acid
CID 64472963
3-(1,1-Dioxo-1,4-thiazinan-4-yl)-2-hydroxypropanoic acid
CID 66166638
3-(3,5-Dioxothiomorpholin-4-yl)-2-hydroxypropanoic acid
CID 104570476
4-(2-Ethylsulfanylethyl)morpholine-2-carboxylic acid
CID 115741300
4-(2-Methylsulfanylethyl)morpholine-2-carboxylic acid
CID 116098564
2-Hydroxy-2-methyl-3-(2-methylthiomorpholin-4-yl)propanoic acid
CID 116321328
3-(2,2-Dimethylthiomorpholin-4-yl)-2-hydroxy-2-methylpropanoic acid
CID 116405457
2-Hydroxy-3-(1,4-thiazepan-4-yl)propanoic acid
CID 130593635
2-Hydroxy-3-(1-oxidothiomorpholino)propanoic acid
CID 130593662
2-Hydroxy-3-(3-methylthiomorpholin-4-yl)propanoic acid
CID 130593695

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-thiomorpholin-4-ylpropanoic acid?
The IUPAC name of 2-hydroxy-3-thiomorpholin-4-ylpropanoic acid (CID 130593607) is 2-hydroxy-3-thiomorpholin-4-ylpropanoic acid.
What is the SMILES notation for 2-hydroxy-3-thiomorpholin-4-ylpropanoic acid?
The canonical SMILES for 2-hydroxy-3-thiomorpholin-4-ylpropanoic acid is O=C(O)C(O)CN1CCSCC1.
What is the InChIKey of 2-hydroxy-3-thiomorpholin-4-ylpropanoic acid?
The InChIKey is AVKWFHISOQELDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c9-6(7(10)11)5-8-1-3-12-4-2-8/h6,9H,1-5H2,(H,10,11).
What are the key properties of 2-hydroxy-3-thiomorpholin-4-ylpropanoic acid?
2-hydroxy-3-thiomorpholin-4-ylpropanoic acid has a molecular weight of 191.25 g/mol, XLogP of -0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-thiomorpholin-4-ylpropanoic acid is sourced from PubChem (CID 130593607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).