hexyl thiomorpholine-3-carboxylate

C11H21NO2S — CID 54454319

IUPAChexyl thiomorpholine-3-carboxylate
SMILESCCCCCCOC(=O)C1CSCCN1
InChIInChI=1S/C11H21NO2S/c1-2-3-4-5-7-14-11(13)10-9-15-8-6-12-10/h10,12H,2-9H2,1H3
InChIKeyGYRHTNDSAOOCSA-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.81
Rot. Bonds6

About hexyl thiomorpholine-3-carboxylate

hexyl thiomorpholine-3-carboxylate (PubChem CID 54454319) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is hexyl thiomorpholine-3-carboxylate.

Molecular Properties

Compound Namehexyl thiomorpholine-3-carboxylate
PubChem CID54454319
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Namehexyl thiomorpholine-3-carboxylate
SMILESCCCCCCOC(=O)C1CSCCN1
InChIInChI=1S/C11H21NO2S/c1-2-3-4-5-7-14-11(13)10-9-15-8-6-12-10/h10,12H,2-9H2,1H3
InChIKeyGYRHTNDSAOOCSA-UHFFFAOYSA-N
XLogP1.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze hexyl thiomorpholine-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

Frequently Asked Questions

What is the IUPAC name of hexyl thiomorpholine-3-carboxylate?
The IUPAC name of hexyl thiomorpholine-3-carboxylate (CID 54454319) is hexyl thiomorpholine-3-carboxylate.
What is the SMILES notation for hexyl thiomorpholine-3-carboxylate?
The canonical SMILES for hexyl thiomorpholine-3-carboxylate is CCCCCCOC(=O)C1CSCCN1.
What is the InChIKey of hexyl thiomorpholine-3-carboxylate?
The InChIKey is GYRHTNDSAOOCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-2-3-4-5-7-14-11(13)10-9-15-8-6-12-10/h10,12H,2-9H2,1H3.
What are the key properties of hexyl thiomorpholine-3-carboxylate?
hexyl thiomorpholine-3-carboxylate has a molecular weight of 231.36 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl thiomorpholine-3-carboxylate is sourced from PubChem (CID 54454319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).