4-butylsulfanylpiperidine

C9H19NS — CID 20735390

IUPAC4-butylsulfanylpiperidine
SMILESCCCCSC1CCNCC1
InChIInChI=1S/C9H19NS/c1-2-3-8-11-9-4-6-10-7-5-9/h9-10H,2-8H2,1H3
InChIKeyVSMITKPRLNDYJJ-UHFFFAOYSA-N
MW173.32 g/mol
LogP2.27
Rot. Bonds4

About 4-butylsulfanylpiperidine

4-butylsulfanylpiperidine (PubChem CID 20735390) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is 4-butylsulfanylpiperidine.

Molecular Properties

Compound Name4-butylsulfanylpiperidine
PubChem CID20735390
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC Name4-butylsulfanylpiperidine
SMILESCCCCSC1CCNCC1
InChIInChI=1S/C9H19NS/c1-2-3-8-11-9-4-6-10-7-5-9/h9-10H,2-8H2,1H3
InChIKeyVSMITKPRLNDYJJ-UHFFFAOYSA-N
XLogP2.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butylsulfanylpiperidine?
The IUPAC name of 4-butylsulfanylpiperidine (CID 20735390) is 4-butylsulfanylpiperidine.
What is the SMILES notation for 4-butylsulfanylpiperidine?
The canonical SMILES for 4-butylsulfanylpiperidine is CCCCSC1CCNCC1.
What is the InChIKey of 4-butylsulfanylpiperidine?
The InChIKey is VSMITKPRLNDYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c1-2-3-8-11-9-4-6-10-7-5-9/h9-10H,2-8H2,1H3.
What are the key properties of 4-butylsulfanylpiperidine?
4-butylsulfanylpiperidine has a molecular weight of 173.32 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanylpiperidine is sourced from PubChem (CID 20735390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).