2,2,6,6-tetramethyl-1-(1-phenylsulfanylhex-5-enoxy)piperidine

C21H33NOS — CID 15519063

IUPAC2,2,6,6-tetramethyl-1-(1-phenylsulfanylhex-5-enoxy)piperidine
SMILESC=CCCCC(ON1C(C)(C)CCCC1(C)C)Sc1ccccc1
InChIInChI=1S/C21H33NOS/c1-6-7-9-15-19(24-18-13-10-8-11-14-18)23-22-20(2,3)16-12-17-21(22,4)5/h6,8,10-11,13-14,19H,1,7,9,12,15-17H2,2-5H3
InChIKeyLNMHZWLZFXPKQL-UHFFFAOYSA-N
MW347.57 g/mol
LogP6.44
Rot. Bonds8

About 2,2,6,6-tetramethyl-1-(1-phenylsulfanylhex-5-enoxy)piperidine

2,2,6,6-tetramethyl-1-(1-phenylsulfanylhex-5-enoxy)piperidine (PubChem CID 15519063) has the molecular formula C21H33NOS and a molecular weight of 347.57 g/mol. Its IUPAC name is 2,2,6,6-tetramethyl-1-(1-phenylsulfanylhex-5-enoxy)piperidine.

Molecular Properties

Compound Name2,2,6,6-tetramethyl-1-(1-phenylsulfanylhex-5-enoxy)piperidine
PubChem CID15519063
Molecular FormulaC21H33NOS
Molecular Weight347.57 g/mol
Exact Mass347.23
IUPAC Name2,2,6,6-tetramethyl-1-(1-phenylsulfanylhex-5-enoxy)piperidine
SMILESC=CCCCC(ON1C(C)(C)CCCC1(C)C)Sc1ccccc1
InChIInChI=1S/C21H33NOS/c1-6-7-9-15-19(24-18-13-10-8-11-14-18)23-22-20(2,3)16-12-17-21(22,4)5/h6,8,10-11,13-14,19H,1,7,9,12,15-17H2,2-5H3
InChIKeyLNMHZWLZFXPKQL-UHFFFAOYSA-N
XLogP6.44
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.57
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,6,6-tetramethyl-1-(1-phenylsulfanylhex-5-enoxy)piperidine?
The IUPAC name of 2,2,6,6-tetramethyl-1-(1-phenylsulfanylhex-5-enoxy)piperidine (CID 15519063) is 2,2,6,6-tetramethyl-1-(1-phenylsulfanylhex-5-enoxy)piperidine.
What is the SMILES notation for 2,2,6,6-tetramethyl-1-(1-phenylsulfanylhex-5-enoxy)piperidine?
The canonical SMILES for 2,2,6,6-tetramethyl-1-(1-phenylsulfanylhex-5-enoxy)piperidine is C=CCCCC(ON1C(C)(C)CCCC1(C)C)Sc1ccccc1.
What is the InChIKey of 2,2,6,6-tetramethyl-1-(1-phenylsulfanylhex-5-enoxy)piperidine?
The InChIKey is LNMHZWLZFXPKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NOS/c1-6-7-9-15-19(24-18-13-10-8-11-14-18)23-22-20(2,3)16-12-17-21(22,4)5/h6,8,10-11,13-14,19H,1,7,9,12,15-17H2,2-5H3.
What are the key properties of 2,2,6,6-tetramethyl-1-(1-phenylsulfanylhex-5-enoxy)piperidine?
2,2,6,6-tetramethyl-1-(1-phenylsulfanylhex-5-enoxy)piperidine has a molecular weight of 347.57 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6-tetramethyl-1-(1-phenylsulfanylhex-5-enoxy)piperidine is sourced from PubChem (CID 15519063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).