O-[(1-methyl-6-oxopiperidin-2-yl)methyl] methylsulfanylmethanethioate

C9H15NO2S2 — CID 86606390

IUPACO-[(1-methyl-6-oxopiperidin-2-yl)methyl] methylsulfanylmethanethioate
SMILESCSC(=S)OCC1CCCC(=O)N1C
InChIInChI=1S/C9H15NO2S2/c1-10-7(4-3-5-8(10)11)6-12-9(13)14-2/h7H,3-6H2,1-2H3
InChIKeyWPRRZOBDWBSWBY-UHFFFAOYSA-N
MW233.36 g/mol
LogP1.66
Rot. Bonds2

About O-[(1-methyl-6-oxopiperidin-2-yl)methyl] methylsulfanylmethanethioate

O-[(1-methyl-6-oxopiperidin-2-yl)methyl] methylsulfanylmethanethioate (PubChem CID 86606390) has the molecular formula C9H15NO2S2 and a molecular weight of 233.36 g/mol. Its IUPAC name is O-[(1-methyl-6-oxopiperidin-2-yl)methyl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[(1-methyl-6-oxopiperidin-2-yl)methyl] methylsulfanylmethanethioate
PubChem CID86606390
Molecular FormulaC9H15NO2S2
Molecular Weight233.36 g/mol
Exact Mass233.05
IUPAC NameO-[(1-methyl-6-oxopiperidin-2-yl)methyl] methylsulfanylmethanethioate
SMILESCSC(=S)OCC1CCCC(=O)N1C
InChIInChI=1S/C9H15NO2S2/c1-10-7(4-3-5-8(10)11)6-12-9(13)14-2/h7H,3-6H2,1-2H3
InChIKeyWPRRZOBDWBSWBY-UHFFFAOYSA-N
XLogP1.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze O-[(1-methyl-6-oxopiperidin-2-yl)methyl] methylsulfanylmethanethioate 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 O-[(1-methyl-6-oxopiperidin-2-yl)methyl] methylsulfanylmethanethioate?
The IUPAC name of O-[(1-methyl-6-oxopiperidin-2-yl)methyl] methylsulfanylmethanethioate (CID 86606390) is O-[(1-methyl-6-oxopiperidin-2-yl)methyl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[(1-methyl-6-oxopiperidin-2-yl)methyl] methylsulfanylmethanethioate?
The canonical SMILES for O-[(1-methyl-6-oxopiperidin-2-yl)methyl] methylsulfanylmethanethioate is CSC(=S)OCC1CCCC(=O)N1C.
What is the InChIKey of O-[(1-methyl-6-oxopiperidin-2-yl)methyl] methylsulfanylmethanethioate?
The InChIKey is WPRRZOBDWBSWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S2/c1-10-7(4-3-5-8(10)11)6-12-9(13)14-2/h7H,3-6H2,1-2H3.
What are the key properties of O-[(1-methyl-6-oxopiperidin-2-yl)methyl] methylsulfanylmethanethioate?
O-[(1-methyl-6-oxopiperidin-2-yl)methyl] methylsulfanylmethanethioate has a molecular weight of 233.36 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(1-methyl-6-oxopiperidin-2-yl)methyl] methylsulfanylmethanethioate is sourced from PubChem (CID 86606390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).