1-(2-butylsulfanylethynyl)piperidine

C11H19NS — CID 134987591

IUPAC1-(2-butylsulfanylethynyl)piperidine
SMILESCCCCSC#CN1CCCCC1
InChIInChI=1S/C11H19NS/c1-2-3-10-13-11-9-12-7-5-4-6-8-12/h2-8,10H2,1H3
InChIKeyRHVXMEAYWRDQDV-UHFFFAOYSA-N
MW197.35 g/mol
LogP2.92
Rot. Bonds3

About 1-(2-butylsulfanylethynyl)piperidine

1-(2-butylsulfanylethynyl)piperidine (PubChem CID 134987591) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is 1-(2-butylsulfanylethynyl)piperidine.

Molecular Properties

Compound Name1-(2-butylsulfanylethynyl)piperidine
PubChem CID134987591
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name1-(2-butylsulfanylethynyl)piperidine
SMILESCCCCSC#CN1CCCCC1
InChIInChI=1S/C11H19NS/c1-2-3-10-13-11-9-12-7-5-4-6-8-12/h2-8,10H2,1H3
InChIKeyRHVXMEAYWRDQDV-UHFFFAOYSA-N
XLogP2.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-butylsulfanylethynyl)piperidine?
The IUPAC name of 1-(2-butylsulfanylethynyl)piperidine (CID 134987591) is 1-(2-butylsulfanylethynyl)piperidine.
What is the SMILES notation for 1-(2-butylsulfanylethynyl)piperidine?
The canonical SMILES for 1-(2-butylsulfanylethynyl)piperidine is CCCCSC#CN1CCCCC1.
What is the InChIKey of 1-(2-butylsulfanylethynyl)piperidine?
The InChIKey is RHVXMEAYWRDQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS/c1-2-3-10-13-11-9-12-7-5-4-6-8-12/h2-8,10H2,1H3.
What are the key properties of 1-(2-butylsulfanylethynyl)piperidine?
1-(2-butylsulfanylethynyl)piperidine has a molecular weight of 197.35 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butylsulfanylethynyl)piperidine is sourced from PubChem (CID 134987591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).