3-but-3-enylpiperidine-2-thione

C9H15NS — CID 3004387

IUPAC3-but-3-enylpiperidine-2-thione
SMILESC=CCCC1CCCNC1=S
InChIInChI=1S/C9H15NS/c1-2-3-5-8-6-4-7-10-9(8)11/h2,8H,1,3-7H2,(H,10,11)
InChIKeyVXOQFWXXVFOTOX-UHFFFAOYSA-N
MW169.29 g/mol
LogP2.28
Rot. Bonds3

About 3-but-3-enylpiperidine-2-thione

3-but-3-enylpiperidine-2-thione (PubChem CID 3004387) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is 3-but-3-enylpiperidine-2-thione.

Molecular Properties

Compound Name3-but-3-enylpiperidine-2-thione
PubChem CID3004387
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name3-but-3-enylpiperidine-2-thione
SMILESC=CCCC1CCCNC1=S
InChIInChI=1S/C9H15NS/c1-2-3-5-8-6-4-7-10-9(8)11/h2,8H,1,3-7H2,(H,10,11)
InChIKeyVXOQFWXXVFOTOX-UHFFFAOYSA-N
XLogP2.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-3-enylpiperidine-2-thione?
The IUPAC name of 3-but-3-enylpiperidine-2-thione (CID 3004387) is 3-but-3-enylpiperidine-2-thione.
What is the SMILES notation for 3-but-3-enylpiperidine-2-thione?
The canonical SMILES for 3-but-3-enylpiperidine-2-thione is C=CCCC1CCCNC1=S.
What is the InChIKey of 3-but-3-enylpiperidine-2-thione?
The InChIKey is VXOQFWXXVFOTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS/c1-2-3-5-8-6-4-7-10-9(8)11/h2,8H,1,3-7H2,(H,10,11).
What are the key properties of 3-but-3-enylpiperidine-2-thione?
3-but-3-enylpiperidine-2-thione has a molecular weight of 169.29 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enylpiperidine-2-thione is sourced from PubChem (CID 3004387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).