3-oxobutyl piperidine-1-carbodithioate

C10H17NOS2 — CID 11586682

IUPAC3-oxobutyl piperidine-1-carbodithioate
SMILESCC(=O)CCSC(=S)N1CCCCC1
InChIInChI=1S/C10H17NOS2/c1-9(12)5-8-14-10(13)11-6-3-2-4-7-11/h2-8H2,1H3
InChIKeyPOLHGMNITFNUDE-UHFFFAOYSA-N
MW231.39 g/mol
LogP2.47
Rot. Bonds3

About 3-oxobutyl piperidine-1-carbodithioate

3-oxobutyl piperidine-1-carbodithioate (PubChem CID 11586682) has the molecular formula C10H17NOS2 and a molecular weight of 231.39 g/mol. Its IUPAC name is 3-oxobutyl piperidine-1-carbodithioate.

Molecular Properties

Compound Name3-oxobutyl piperidine-1-carbodithioate
PubChem CID11586682
Molecular FormulaC10H17NOS2
Molecular Weight231.39 g/mol
Exact Mass231.08
IUPAC Name3-oxobutyl piperidine-1-carbodithioate
SMILESCC(=O)CCSC(=S)N1CCCCC1
InChIInChI=1S/C10H17NOS2/c1-9(12)5-8-14-10(13)11-6-3-2-4-7-11/h2-8H2,1H3
InChIKeyPOLHGMNITFNUDE-UHFFFAOYSA-N
XLogP2.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.39
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-oxobutyl piperidine-1-carbodithioate?
The IUPAC name of 3-oxobutyl piperidine-1-carbodithioate (CID 11586682) is 3-oxobutyl piperidine-1-carbodithioate.
What is the SMILES notation for 3-oxobutyl piperidine-1-carbodithioate?
The canonical SMILES for 3-oxobutyl piperidine-1-carbodithioate is CC(=O)CCSC(=S)N1CCCCC1.
What is the InChIKey of 3-oxobutyl piperidine-1-carbodithioate?
The InChIKey is POLHGMNITFNUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NOS2/c1-9(12)5-8-14-10(13)11-6-3-2-4-7-11/h2-8H2,1H3.
What are the key properties of 3-oxobutyl piperidine-1-carbodithioate?
3-oxobutyl piperidine-1-carbodithioate has a molecular weight of 231.39 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutyl piperidine-1-carbodithioate is sourced from PubChem (CID 11586682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).