3-(cyclooctatetraenyl)-1-ethylsulfanylpiperidine

C15H21NS — CID 123184454

IUPAC3-(cyclooctatetraenyl)-1-ethylsulfanylpiperidine
SMILESCCSN1CCCC(C2=CC=CC=CC=C2)C1
InChIInChI=1S/C15H21NS/c1-2-17-16-12-8-11-15(13-16)14-9-6-4-3-5-7-10-14/h3-7,9-10,15H,2,8,11-13H2,1H3
InChIKeyIORICZRHSOWQBL-UHFFFAOYSA-N
MW247.41 g/mol
LogP3.98
Rot. Bonds3

About 3-(cyclooctatetraenyl)-1-ethylsulfanylpiperidine

3-(cyclooctatetraenyl)-1-ethylsulfanylpiperidine (PubChem CID 123184454) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is 3-(cyclooctatetraenyl)-1-ethylsulfanylpiperidine.

Molecular Properties

Compound Name3-(cyclooctatetraenyl)-1-ethylsulfanylpiperidine
PubChem CID123184454
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC Name3-(cyclooctatetraenyl)-1-ethylsulfanylpiperidine
SMILESCCSN1CCCC(C2=CC=CC=CC=C2)C1
InChIInChI=1S/C15H21NS/c1-2-17-16-12-8-11-15(13-16)14-9-6-4-3-5-7-10-14/h3-7,9-10,15H,2,8,11-13H2,1H3
InChIKeyIORICZRHSOWQBL-UHFFFAOYSA-N
XLogP3.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclooctatetraenyl)-1-ethylsulfanylpiperidine?
The IUPAC name of 3-(cyclooctatetraenyl)-1-ethylsulfanylpiperidine (CID 123184454) is 3-(cyclooctatetraenyl)-1-ethylsulfanylpiperidine.
What is the SMILES notation for 3-(cyclooctatetraenyl)-1-ethylsulfanylpiperidine?
The canonical SMILES for 3-(cyclooctatetraenyl)-1-ethylsulfanylpiperidine is CCSN1CCCC(C2=CC=CC=CC=C2)C1.
What is the InChIKey of 3-(cyclooctatetraenyl)-1-ethylsulfanylpiperidine?
The InChIKey is IORICZRHSOWQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NS/c1-2-17-16-12-8-11-15(13-16)14-9-6-4-3-5-7-10-14/h3-7,9-10,15H,2,8,11-13H2,1H3.
What are the key properties of 3-(cyclooctatetraenyl)-1-ethylsulfanylpiperidine?
3-(cyclooctatetraenyl)-1-ethylsulfanylpiperidine has a molecular weight of 247.41 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclooctatetraenyl)-1-ethylsulfanylpiperidine is sourced from PubChem (CID 123184454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).