3-(2,6-dimethylthiomorpholin-4-yl)-2-hydroxypropanoic acid

C9H17NO3S — CID 130593697

IUPAC3-(2,6-dimethylthiomorpholin-4-yl)-2-hydroxypropanoic acid
SMILESCC1CN(CC(O)C(=O)O)CC(C)S1
InChIInChI=1S/C9H17NO3S/c1-6-3-10(4-7(2)14-6)5-8(11)9(12)13/h6-8,11H,3-5H2,1-2H3,(H,12,13)
InChIKeyOCMNRWGNTNBIKI-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.26
Rot. Bonds3

About 3-(2,6-dimethylthiomorpholin-4-yl)-2-hydroxypropanoic acid

3-(2,6-dimethylthiomorpholin-4-yl)-2-hydroxypropanoic acid (PubChem CID 130593697) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-(2,6-dimethylthiomorpholin-4-yl)-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(2,6-dimethylthiomorpholin-4-yl)-2-hydroxypropanoic acid
PubChem CID130593697
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name3-(2,6-dimethylthiomorpholin-4-yl)-2-hydroxypropanoic acid
SMILESCC1CN(CC(O)C(=O)O)CC(C)S1
InChIInChI=1S/C9H17NO3S/c1-6-3-10(4-7(2)14-6)5-8(11)9(12)13/h6-8,11H,3-5H2,1-2H3,(H,12,13)
InChIKeyOCMNRWGNTNBIKI-UHFFFAOYSA-N
XLogP0.26
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylthiomorpholin-4-yl)-2-hydroxypropanoic acid?
The IUPAC name of 3-(2,6-dimethylthiomorpholin-4-yl)-2-hydroxypropanoic acid (CID 130593697) is 3-(2,6-dimethylthiomorpholin-4-yl)-2-hydroxypropanoic acid.
What is the SMILES notation for 3-(2,6-dimethylthiomorpholin-4-yl)-2-hydroxypropanoic acid?
The canonical SMILES for 3-(2,6-dimethylthiomorpholin-4-yl)-2-hydroxypropanoic acid is CC1CN(CC(O)C(=O)O)CC(C)S1.
What is the InChIKey of 3-(2,6-dimethylthiomorpholin-4-yl)-2-hydroxypropanoic acid?
The InChIKey is OCMNRWGNTNBIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-6-3-10(4-7(2)14-6)5-8(11)9(12)13/h6-8,11H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 3-(2,6-dimethylthiomorpholin-4-yl)-2-hydroxypropanoic acid?
3-(2,6-dimethylthiomorpholin-4-yl)-2-hydroxypropanoic acid has a molecular weight of 219.31 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylthiomorpholin-4-yl)-2-hydroxypropanoic acid is sourced from PubChem (CID 130593697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).