S-(11-morpholin-4-yl-11-oxoundecyl) ethanethioate

C17H31NO3S — CID 21328927

IUPACS-(11-morpholin-4-yl-11-oxoundecyl) ethanethioate
SMILESCC(=O)SCCCCCCCCCCC(=O)N1CCOCC1
InChIInChI=1S/C17H31NO3S/c1-16(19)22-15-9-7-5-3-2-4-6-8-10-17(20)18-11-13-21-14-12-18/h2-15H2,1H3
InChIKeyCUCLZDNAJGIRCF-UHFFFAOYSA-N
MW329.51 g/mol
LogP3.64
Rot. Bonds11

About S-(11-morpholin-4-yl-11-oxoundecyl) ethanethioate

S-(11-morpholin-4-yl-11-oxoundecyl) ethanethioate (PubChem CID 21328927) has the molecular formula C17H31NO3S and a molecular weight of 329.51 g/mol. Its IUPAC name is S-(11-morpholin-4-yl-11-oxoundecyl) ethanethioate.

Molecular Properties

Compound NameS-(11-morpholin-4-yl-11-oxoundecyl) ethanethioate
PubChem CID21328927
Molecular FormulaC17H31NO3S
Molecular Weight329.51 g/mol
Exact Mass329.20
IUPAC NameS-(11-morpholin-4-yl-11-oxoundecyl) ethanethioate
SMILESCC(=O)SCCCCCCCCCCC(=O)N1CCOCC1
InChIInChI=1S/C17H31NO3S/c1-16(19)22-15-9-7-5-3-2-4-6-8-10-17(20)18-11-13-21-14-12-18/h2-15H2,1H3
InChIKeyCUCLZDNAJGIRCF-UHFFFAOYSA-N
XLogP3.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-(11-morpholin-4-yl-11-oxoundecyl) ethanethioate 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 S-(11-morpholin-4-yl-11-oxoundecyl) ethanethioate?
The IUPAC name of S-(11-morpholin-4-yl-11-oxoundecyl) ethanethioate (CID 21328927) is S-(11-morpholin-4-yl-11-oxoundecyl) ethanethioate.
What is the SMILES notation for S-(11-morpholin-4-yl-11-oxoundecyl) ethanethioate?
The canonical SMILES for S-(11-morpholin-4-yl-11-oxoundecyl) ethanethioate is CC(=O)SCCCCCCCCCCC(=O)N1CCOCC1.
What is the InChIKey of S-(11-morpholin-4-yl-11-oxoundecyl) ethanethioate?
The InChIKey is CUCLZDNAJGIRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3S/c1-16(19)22-15-9-7-5-3-2-4-6-8-10-17(20)18-11-13-21-14-12-18/h2-15H2,1H3.
What are the key properties of S-(11-morpholin-4-yl-11-oxoundecyl) ethanethioate?
S-(11-morpholin-4-yl-11-oxoundecyl) ethanethioate has a molecular weight of 329.51 g/mol, XLogP of 3.64, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(11-morpholin-4-yl-11-oxoundecyl) ethanethioate is sourced from PubChem (CID 21328927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).