2-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]piperidine

C25H35NOS — CID 27169

IUPAC2-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]piperidine
SMILESc1ccc2c(CC(CSCCC3CCCCN3)CC3CCCO3)cccc2c1
InChIInChI=1S/C25H35NOS/c1-2-12-25-21(7-1)8-5-9-22(25)17-20(18-24-11-6-15-27-24)19-28-16-13-23-10-3-4-14-26-23/h1-2,5,7-9,12,20,23-24,26H,3-4,6,10-11,13-19H2
InChIKeyKCSHJBZCBCHLPE-UHFFFAOYSA-N
MW397.63 g/mol
LogP5.83
Rot. Bonds9

About 2-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]piperidine

2-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]piperidine (PubChem CID 27169) has the molecular formula C25H35NOS and a molecular weight of 397.63 g/mol. Its IUPAC name is 2-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]piperidine.

Molecular Properties

Compound Name2-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]piperidine
PubChem CID27169
Molecular FormulaC25H35NOS
Molecular Weight397.63 g/mol
Exact Mass397.24
IUPAC Name2-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]piperidine
SMILESc1ccc2c(CC(CSCCC3CCCCN3)CC3CCCO3)cccc2c1
InChIInChI=1S/C25H35NOS/c1-2-12-25-21(7-1)8-5-9-22(25)17-20(18-24-11-6-15-27-24)19-28-16-13-23-10-3-4-14-26-23/h1-2,5,7-9,12,20,23-24,26H,3-4,6,10-11,13-19H2
InChIKeyKCSHJBZCBCHLPE-UHFFFAOYSA-N
XLogP5.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.63
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]piperidine?
The IUPAC name of 2-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]piperidine (CID 27169) is 2-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]piperidine.
What is the SMILES notation for 2-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]piperidine?
The canonical SMILES for 2-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]piperidine is c1ccc2c(CC(CSCCC3CCCCN3)CC3CCCO3)cccc2c1.
What is the InChIKey of 2-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]piperidine?
The InChIKey is KCSHJBZCBCHLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NOS/c1-2-12-25-21(7-1)8-5-9-22(25)17-20(18-24-11-6-15-27-24)19-28-16-13-23-10-3-4-14-26-23/h1-2,5,7-9,12,20,23-24,26H,3-4,6,10-11,13-19H2.
What are the key properties of 2-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]piperidine?
2-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]piperidine has a molecular weight of 397.63 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]piperidine is sourced from PubChem (CID 27169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).