3-(propylsulfanylmethyl)piperidine

C9H19NS — CID 54405352

IUPAC3-(propylsulfanylmethyl)piperidine
SMILESCCCSCC1CCCNC1
InChIInChI=1S/C9H19NS/c1-2-6-11-8-9-4-3-5-10-7-9/h9-10H,2-8H2,1H3
InChIKeyNAVMLYBNDKIKSJ-UHFFFAOYSA-N
MW173.32 g/mol
LogP2.13
Rot. Bonds4

About 3-(propylsulfanylmethyl)piperidine

3-(propylsulfanylmethyl)piperidine (PubChem CID 54405352) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is 3-(propylsulfanylmethyl)piperidine.

Molecular Properties

Compound Name3-(propylsulfanylmethyl)piperidine
PubChem CID54405352
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC Name3-(propylsulfanylmethyl)piperidine
SMILESCCCSCC1CCCNC1
InChIInChI=1S/C9H19NS/c1-2-6-11-8-9-4-3-5-10-7-9/h9-10H,2-8H2,1H3
InChIKeyNAVMLYBNDKIKSJ-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(propylsulfanylmethyl)piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(propylsulfanylmethyl)piperidine?
The IUPAC name of 3-(propylsulfanylmethyl)piperidine (CID 54405352) is 3-(propylsulfanylmethyl)piperidine.
What is the SMILES notation for 3-(propylsulfanylmethyl)piperidine?
The canonical SMILES for 3-(propylsulfanylmethyl)piperidine is CCCSCC1CCCNC1.
What is the InChIKey of 3-(propylsulfanylmethyl)piperidine?
The InChIKey is NAVMLYBNDKIKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c1-2-6-11-8-9-4-3-5-10-7-9/h9-10H,2-8H2,1H3.
What are the key properties of 3-(propylsulfanylmethyl)piperidine?
3-(propylsulfanylmethyl)piperidine has a molecular weight of 173.32 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propylsulfanylmethyl)piperidine is sourced from PubChem (CID 54405352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).