benzyl 3-acetylsulfanylpiperidine-1-carboxylate

C15H19NO3S — CID 86635639

IUPACbenzyl 3-acetylsulfanylpiperidine-1-carboxylate
SMILESCC(=O)SC1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H19NO3S/c1-12(17)20-14-8-5-9-16(10-14)15(18)19-11-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3
InChIKeyUFSGJAMUBLLUEX-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.07
Rot. Bonds3

About benzyl 3-acetylsulfanylpiperidine-1-carboxylate

benzyl 3-acetylsulfanylpiperidine-1-carboxylate (PubChem CID 86635639) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is benzyl 3-acetylsulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-acetylsulfanylpiperidine-1-carboxylate
PubChem CID86635639
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Namebenzyl 3-acetylsulfanylpiperidine-1-carboxylate
SMILESCC(=O)SC1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H19NO3S/c1-12(17)20-14-8-5-9-16(10-14)15(18)19-11-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3
InChIKeyUFSGJAMUBLLUEX-UHFFFAOYSA-N
XLogP3.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl 3-acetylsulfanylpiperidine-1-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 benzyl 3-acetylsulfanylpiperidine-1-carboxylate?
The IUPAC name of benzyl 3-acetylsulfanylpiperidine-1-carboxylate (CID 86635639) is benzyl 3-acetylsulfanylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-acetylsulfanylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 3-acetylsulfanylpiperidine-1-carboxylate is CC(=O)SC1CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-acetylsulfanylpiperidine-1-carboxylate?
The InChIKey is UFSGJAMUBLLUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-12(17)20-14-8-5-9-16(10-14)15(18)19-11-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3.
What are the key properties of benzyl 3-acetylsulfanylpiperidine-1-carboxylate?
benzyl 3-acetylsulfanylpiperidine-1-carboxylate has a molecular weight of 293.39 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-acetylsulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 86635639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).