3-(2-methylthiomorpholin-4-yl)-3-oxopropanoic acid

C8H13NO3S — CID 67753508

IUPAC3-(2-methylthiomorpholin-4-yl)-3-oxopropanoic acid
SMILESCC1CN(C(=O)CC(=O)O)CCS1
InChIInChI=1S/C8H13NO3S/c1-6-5-9(2-3-13-6)7(10)4-8(11)12/h6H,2-5H2,1H3,(H,11,12)
InChIKeySPRVGWXLWCCJMH-UHFFFAOYSA-N
MW203.26 g/mol
LogP0.43
Rot. Bonds2

About 3-(2-methylthiomorpholin-4-yl)-3-oxopropanoic acid

3-(2-methylthiomorpholin-4-yl)-3-oxopropanoic acid (PubChem CID 67753508) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is 3-(2-methylthiomorpholin-4-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-methylthiomorpholin-4-yl)-3-oxopropanoic acid
PubChem CID67753508
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name3-(2-methylthiomorpholin-4-yl)-3-oxopropanoic acid
SMILESCC1CN(C(=O)CC(=O)O)CCS1
InChIInChI=1S/C8H13NO3S/c1-6-5-9(2-3-13-6)7(10)4-8(11)12/h6H,2-5H2,1H3,(H,11,12)
InChIKeySPRVGWXLWCCJMH-UHFFFAOYSA-N
XLogP0.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylthiomorpholin-4-yl)-3-oxopropanoic acid?
The IUPAC name of 3-(2-methylthiomorpholin-4-yl)-3-oxopropanoic acid (CID 67753508) is 3-(2-methylthiomorpholin-4-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-methylthiomorpholin-4-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-(2-methylthiomorpholin-4-yl)-3-oxopropanoic acid is CC1CN(C(=O)CC(=O)O)CCS1.
What is the InChIKey of 3-(2-methylthiomorpholin-4-yl)-3-oxopropanoic acid?
The InChIKey is SPRVGWXLWCCJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-6-5-9(2-3-13-6)7(10)4-8(11)12/h6H,2-5H2,1H3,(H,11,12).
What are the key properties of 3-(2-methylthiomorpholin-4-yl)-3-oxopropanoic acid?
3-(2-methylthiomorpholin-4-yl)-3-oxopropanoic acid has a molecular weight of 203.26 g/mol, XLogP of 0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylthiomorpholin-4-yl)-3-oxopropanoic acid is sourced from PubChem (CID 67753508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).