[3-hydroxy-2-(hydroxymethyl)propyl] piperidine-1-carbodithioate

C10H19NO2S2 — CID 123521015

IUPAC[3-hydroxy-2-(hydroxymethyl)propyl] piperidine-1-carbodithioate
SMILESOCC(CO)CSC(=S)N1CCCCC1
InChIInChI=1S/C10H19NO2S2/c12-6-9(7-13)8-15-10(14)11-4-2-1-3-5-11/h9,12-13H,1-8H2
InChIKeyKNKZGPFSQBYBQZ-UHFFFAOYSA-N
MW249.40 g/mol
LogP1.09
Rot. Bonds4

About [3-hydroxy-2-(hydroxymethyl)propyl] piperidine-1-carbodithioate

[3-hydroxy-2-(hydroxymethyl)propyl] piperidine-1-carbodithioate (PubChem CID 123521015) has the molecular formula C10H19NO2S2 and a molecular weight of 249.40 g/mol. Its IUPAC name is [3-hydroxy-2-(hydroxymethyl)propyl] piperidine-1-carbodithioate.

Molecular Properties

Compound Name[3-hydroxy-2-(hydroxymethyl)propyl] piperidine-1-carbodithioate
PubChem CID123521015
Molecular FormulaC10H19NO2S2
Molecular Weight249.40 g/mol
Exact Mass249.09
IUPAC Name[3-hydroxy-2-(hydroxymethyl)propyl] piperidine-1-carbodithioate
SMILESOCC(CO)CSC(=S)N1CCCCC1
InChIInChI=1S/C10H19NO2S2/c12-6-9(7-13)8-15-10(14)11-4-2-1-3-5-11/h9,12-13H,1-8H2
InChIKeyKNKZGPFSQBYBQZ-UHFFFAOYSA-N
XLogP1.09
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(hydroxymethyl)propyl] piperidine-1-carbodithioate?
The IUPAC name of [3-hydroxy-2-(hydroxymethyl)propyl] piperidine-1-carbodithioate (CID 123521015) is [3-hydroxy-2-(hydroxymethyl)propyl] piperidine-1-carbodithioate.
What is the SMILES notation for [3-hydroxy-2-(hydroxymethyl)propyl] piperidine-1-carbodithioate?
The canonical SMILES for [3-hydroxy-2-(hydroxymethyl)propyl] piperidine-1-carbodithioate is OCC(CO)CSC(=S)N1CCCCC1.
What is the InChIKey of [3-hydroxy-2-(hydroxymethyl)propyl] piperidine-1-carbodithioate?
The InChIKey is KNKZGPFSQBYBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S2/c12-6-9(7-13)8-15-10(14)11-4-2-1-3-5-11/h9,12-13H,1-8H2.
What are the key properties of [3-hydroxy-2-(hydroxymethyl)propyl] piperidine-1-carbodithioate?
[3-hydroxy-2-(hydroxymethyl)propyl] piperidine-1-carbodithioate has a molecular weight of 249.40 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(hydroxymethyl)propyl] piperidine-1-carbodithioate is sourced from PubChem (CID 123521015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).