O-butyl piperidine-1-carbothioate

C10H19NOS — CID 86098621

IUPACO-butyl piperidine-1-carbothioate
SMILESCCCCOC(=S)N1CCCCC1
InChIInChI=1S/C10H19NOS/c1-2-3-9-12-10(13)11-7-5-4-6-8-11/h2-9H2,1H3
InChIKeyFEEUCUWKPXREDL-UHFFFAOYSA-N
MW201.33 g/mol
LogP2.57
Rot. Bonds3

About O-butyl piperidine-1-carbothioate

O-butyl piperidine-1-carbothioate (PubChem CID 86098621) has the molecular formula C10H19NOS and a molecular weight of 201.33 g/mol. Its IUPAC name is O-butyl piperidine-1-carbothioate.

Molecular Properties

Compound NameO-butyl piperidine-1-carbothioate
PubChem CID86098621
Molecular FormulaC10H19NOS
Molecular Weight201.33 g/mol
Exact Mass201.12
IUPAC NameO-butyl piperidine-1-carbothioate
SMILESCCCCOC(=S)N1CCCCC1
InChIInChI=1S/C10H19NOS/c1-2-3-9-12-10(13)11-7-5-4-6-8-11/h2-9H2,1H3
InChIKeyFEEUCUWKPXREDL-UHFFFAOYSA-N
XLogP2.57
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.33
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-butyl piperidine-1-carbothioate?
The IUPAC name of O-butyl piperidine-1-carbothioate (CID 86098621) is O-butyl piperidine-1-carbothioate.
What is the SMILES notation for O-butyl piperidine-1-carbothioate?
The canonical SMILES for O-butyl piperidine-1-carbothioate is CCCCOC(=S)N1CCCCC1.
What is the InChIKey of O-butyl piperidine-1-carbothioate?
The InChIKey is FEEUCUWKPXREDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NOS/c1-2-3-9-12-10(13)11-7-5-4-6-8-11/h2-9H2,1H3.
What are the key properties of O-butyl piperidine-1-carbothioate?
O-butyl piperidine-1-carbothioate has a molecular weight of 201.33 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-butyl piperidine-1-carbothioate is sourced from PubChem (CID 86098621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).