ethyl 2,2-dimethylthiomorpholine-3-carboxylate

C9H17NO2S — CID 142839152

IUPACethyl 2,2-dimethylthiomorpholine-3-carboxylate
SMILESCCOC(=O)C1NCCSC1(C)C
InChIInChI=1S/C9H17NO2S/c1-4-12-8(11)7-9(2,3)13-6-5-10-7/h7,10H,4-6H2,1-3H3
InChIKeyJZFRGUJDQRJYTM-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.03
Rot. Bonds2

About ethyl 2,2-dimethylthiomorpholine-3-carboxylate

ethyl 2,2-dimethylthiomorpholine-3-carboxylate (PubChem CID 142839152) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is ethyl 2,2-dimethylthiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-dimethylthiomorpholine-3-carboxylate
PubChem CID142839152
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Nameethyl 2,2-dimethylthiomorpholine-3-carboxylate
SMILESCCOC(=O)C1NCCSC1(C)C
InChIInChI=1S/C9H17NO2S/c1-4-12-8(11)7-9(2,3)13-6-5-10-7/h7,10H,4-6H2,1-3H3
InChIKeyJZFRGUJDQRJYTM-UHFFFAOYSA-N
XLogP1.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2,2-dimethylthiomorpholine-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Ethyl thiomorpholine-3-carboxylate
CID 13604869
dimethyl (3S,5R)-thiomorpholine-3,5-dicarboxylate
CID 15584509
Methyl thiomorpholine-3-carboxylate
CID 12858834
Ethyl thiomorpholine-3-carboxylate hydrochloride
CID 17433447
dimethyl (3R,5R)-thiomorpholine-3,5-dicarboxylate
CID 15584510
Dimethylthiomorpholine-3,5-dicarboxylate
CID 15584507
methyl (3S)-2,2-dimethylthiomorpholine-3-carboxylate hydrochloride
CID 146155229
(3R)-thiomorpholine-3-carboxylic acid methyl ester
CID 12858836
3-O-ethyl 5-O-methyl (3S,5R)-thiomorpholine-3,5-dicarboxylate
CID 6712000
methyl (3S)-2,2-dimethylthiomorpholine-3-carboxylate
CID 18345630
fluoro (3S)-2,2-dimethylthiomorpholine-3-carboxylate
CID 142839137
Fluoro 2,2-dimethylthiomorpholine-3-carboxylate
CID 142839139

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethylthiomorpholine-3-carboxylate?
The IUPAC name of ethyl 2,2-dimethylthiomorpholine-3-carboxylate (CID 142839152) is ethyl 2,2-dimethylthiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl 2,2-dimethylthiomorpholine-3-carboxylate?
The canonical SMILES for ethyl 2,2-dimethylthiomorpholine-3-carboxylate is CCOC(=O)C1NCCSC1(C)C.
What is the InChIKey of ethyl 2,2-dimethylthiomorpholine-3-carboxylate?
The InChIKey is JZFRGUJDQRJYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-4-12-8(11)7-9(2,3)13-6-5-10-7/h7,10H,4-6H2,1-3H3.
What are the key properties of ethyl 2,2-dimethylthiomorpholine-3-carboxylate?
ethyl 2,2-dimethylthiomorpholine-3-carboxylate has a molecular weight of 203.31 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethylthiomorpholine-3-carboxylate is sourced from PubChem (CID 142839152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).