ethyl 2,3-dimethylthiomorpholine-4-carboxylate

C9H17NO2S — CID 115634510

IUPACethyl 2,3-dimethylthiomorpholine-4-carboxylate
SMILESCCOC(=O)N1CCSC(C)C1C
InChIInChI=1S/C9H17NO2S/c1-4-12-9(11)10-5-6-13-8(3)7(10)2/h7-8H,4-6H2,1-3H3
InChIKeyLHYSIUROVMIQFA-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.97
Rot. Bonds1

About ethyl 2,3-dimethylthiomorpholine-4-carboxylate

ethyl 2,3-dimethylthiomorpholine-4-carboxylate (PubChem CID 115634510) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is ethyl 2,3-dimethylthiomorpholine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2,3-dimethylthiomorpholine-4-carboxylate
PubChem CID115634510
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Nameethyl 2,3-dimethylthiomorpholine-4-carboxylate
SMILESCCOC(=O)N1CCSC(C)C1C
InChIInChI=1S/C9H17NO2S/c1-4-12-9(11)10-5-6-13-8(3)7(10)2/h7-8H,4-6H2,1-3H3
InChIKeyLHYSIUROVMIQFA-UHFFFAOYSA-N
XLogP1.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2,3-dimethylthiomorpholine-4-carboxylate 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 ethyl 2,3-dimethylthiomorpholine-4-carboxylate?
The IUPAC name of ethyl 2,3-dimethylthiomorpholine-4-carboxylate (CID 115634510) is ethyl 2,3-dimethylthiomorpholine-4-carboxylate.
What is the SMILES notation for ethyl 2,3-dimethylthiomorpholine-4-carboxylate?
The canonical SMILES for ethyl 2,3-dimethylthiomorpholine-4-carboxylate is CCOC(=O)N1CCSC(C)C1C.
What is the InChIKey of ethyl 2,3-dimethylthiomorpholine-4-carboxylate?
The InChIKey is LHYSIUROVMIQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-4-12-9(11)10-5-6-13-8(3)7(10)2/h7-8H,4-6H2,1-3H3.
What are the key properties of ethyl 2,3-dimethylthiomorpholine-4-carboxylate?
ethyl 2,3-dimethylthiomorpholine-4-carboxylate has a molecular weight of 203.31 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dimethylthiomorpholine-4-carboxylate is sourced from PubChem (CID 115634510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).