2-ethoxyethyl thiomorpholine-3-carboxylate

C9H17NO3S — CID 82904613

IUPAC2-ethoxyethyl thiomorpholine-3-carboxylate
SMILESCCOCCOC(=O)C1CSCCN1
InChIInChI=1S/C9H17NO3S/c1-2-12-4-5-13-9(11)8-7-14-6-3-10-8/h8,10H,2-7H2,1H3
InChIKeyBYJJQDTXKRZEOD-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.27
Rot. Bonds5

About 2-ethoxyethyl thiomorpholine-3-carboxylate

2-ethoxyethyl thiomorpholine-3-carboxylate (PubChem CID 82904613) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-ethoxyethyl thiomorpholine-3-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl thiomorpholine-3-carboxylate
PubChem CID82904613
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name2-ethoxyethyl thiomorpholine-3-carboxylate
SMILESCCOCCOC(=O)C1CSCCN1
InChIInChI=1S/C9H17NO3S/c1-2-12-4-5-13-9(11)8-7-14-6-3-10-8/h8,10H,2-7H2,1H3
InChIKeyBYJJQDTXKRZEOD-UHFFFAOYSA-N
XLogP0.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl thiomorpholine-3-carboxylate?
The IUPAC name of 2-ethoxyethyl thiomorpholine-3-carboxylate (CID 82904613) is 2-ethoxyethyl thiomorpholine-3-carboxylate.
What is the SMILES notation for 2-ethoxyethyl thiomorpholine-3-carboxylate?
The canonical SMILES for 2-ethoxyethyl thiomorpholine-3-carboxylate is CCOCCOC(=O)C1CSCCN1.
What is the InChIKey of 2-ethoxyethyl thiomorpholine-3-carboxylate?
The InChIKey is BYJJQDTXKRZEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-2-12-4-5-13-9(11)8-7-14-6-3-10-8/h8,10H,2-7H2,1H3.
What are the key properties of 2-ethoxyethyl thiomorpholine-3-carboxylate?
2-ethoxyethyl thiomorpholine-3-carboxylate has a molecular weight of 219.31 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl thiomorpholine-3-carboxylate is sourced from PubChem (CID 82904613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).