methyl 2-(3-oxothiomorpholin-4-yl)acetate

C7H11NO3S — CID 86242072

IUPACmethyl 2-(3-oxothiomorpholin-4-yl)acetate
SMILESCOC(=O)CN1CCSCC1=O
InChIInChI=1S/C7H11NO3S/c1-11-7(10)4-8-2-3-12-5-6(8)9/h2-5H2,1H3
InChIKeyXKTKLHHDNWHMOS-UHFFFAOYSA-N
MW189.24 g/mol
LogP-0.27
Rot. Bonds2

About methyl 2-(3-oxothiomorpholin-4-yl)acetate

methyl 2-(3-oxothiomorpholin-4-yl)acetate (PubChem CID 86242072) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is methyl 2-(3-oxothiomorpholin-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-oxothiomorpholin-4-yl)acetate
PubChem CID86242072
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Namemethyl 2-(3-oxothiomorpholin-4-yl)acetate
SMILESCOC(=O)CN1CCSCC1=O
InChIInChI=1S/C7H11NO3S/c1-11-7(10)4-8-2-3-12-5-6(8)9/h2-5H2,1H3
InChIKeyXKTKLHHDNWHMOS-UHFFFAOYSA-N
XLogP-0.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(3-oxothiomorpholin-4-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-oxothiomorpholin-4-yl)acetate?
The IUPAC name of methyl 2-(3-oxothiomorpholin-4-yl)acetate (CID 86242072) is methyl 2-(3-oxothiomorpholin-4-yl)acetate.
What is the SMILES notation for methyl 2-(3-oxothiomorpholin-4-yl)acetate?
The canonical SMILES for methyl 2-(3-oxothiomorpholin-4-yl)acetate is COC(=O)CN1CCSCC1=O.
What is the InChIKey of methyl 2-(3-oxothiomorpholin-4-yl)acetate?
The InChIKey is XKTKLHHDNWHMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-11-7(10)4-8-2-3-12-5-6(8)9/h2-5H2,1H3.
What are the key properties of methyl 2-(3-oxothiomorpholin-4-yl)acetate?
methyl 2-(3-oxothiomorpholin-4-yl)acetate has a molecular weight of 189.24 g/mol, XLogP of -0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-oxothiomorpholin-4-yl)acetate is sourced from PubChem (CID 86242072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).