S-[2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-3-yl] ethanethioate

C20H21NO3S — CID 22292937

IUPACS-[2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-3-yl] ethanethioate
SMILESCC(=O)SC1CCCN(Cc2ccc(Oc3ccccc3)cc2)C1=O
InChIInChI=1S/C20H21NO3S/c1-15(22)25-19-8-5-13-21(20(19)23)14-16-9-11-18(12-10-16)24-17-6-3-2-4-7-17/h2-4,6-7,9-12,19H,5,8,13-14H2,1H3
InChIKeyALVLUNMNXGTDOT-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.25
Rot. Bonds5

About S-[2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-3-yl] ethanethioate

S-[2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-3-yl] ethanethioate (PubChem CID 22292937) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is S-[2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-3-yl] ethanethioate
PubChem CID22292937
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC NameS-[2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-3-yl] ethanethioate
SMILESCC(=O)SC1CCCN(Cc2ccc(Oc3ccccc3)cc2)C1=O
InChIInChI=1S/C20H21NO3S/c1-15(22)25-19-8-5-13-21(20(19)23)14-16-9-11-18(12-10-16)24-17-6-3-2-4-7-17/h2-4,6-7,9-12,19H,5,8,13-14H2,1H3
InChIKeyALVLUNMNXGTDOT-UHFFFAOYSA-N
XLogP4.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-3-yl] 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-[2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-3-yl] ethanethioate?
The IUPAC name of S-[2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-3-yl] ethanethioate (CID 22292937) is S-[2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-3-yl] ethanethioate.
What is the SMILES notation for S-[2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-3-yl] ethanethioate?
The canonical SMILES for S-[2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-3-yl] ethanethioate is CC(=O)SC1CCCN(Cc2ccc(Oc3ccccc3)cc2)C1=O.
What is the InChIKey of S-[2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-3-yl] ethanethioate?
The InChIKey is ALVLUNMNXGTDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-15(22)25-19-8-5-13-21(20(19)23)14-16-9-11-18(12-10-16)24-17-6-3-2-4-7-17/h2-4,6-7,9-12,19H,5,8,13-14H2,1H3.
What are the key properties of S-[2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-3-yl] ethanethioate?
S-[2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-3-yl] ethanethioate has a molecular weight of 355.46 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-3-yl] ethanethioate is sourced from PubChem (CID 22292937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).