2,2,6,6-tetramethyl-1-(1-phenylsulfanylhex-5-enoxy)piperidin-4-ol

C21H33NO2S — CID 10546693

IUPAC2,2,6,6-tetramethyl-1-(1-phenylsulfanylhex-5-enoxy)piperidin-4-ol
SMILESC=CCCCC(ON1C(C)(C)CC(O)CC1(C)C)Sc1ccccc1
InChIInChI=1S/C21H33NO2S/c1-6-7-9-14-19(25-18-12-10-8-11-13-18)24-22-20(2,3)15-17(23)16-21(22,4)5/h6,8,10-13,17,19,23H,1,7,9,14-16H2,2-5H3
InChIKeyQOZYCZCOYRWJFT-UHFFFAOYSA-N
MW363.57 g/mol
LogP5.41
Rot. Bonds8

About 2,2,6,6-tetramethyl-1-(1-phenylsulfanylhex-5-enoxy)piperidin-4-ol

2,2,6,6-tetramethyl-1-(1-phenylsulfanylhex-5-enoxy)piperidin-4-ol (PubChem CID 10546693) has the molecular formula C21H33NO2S and a molecular weight of 363.57 g/mol. Its IUPAC name is 2,2,6,6-tetramethyl-1-(1-phenylsulfanylhex-5-enoxy)piperidin-4-ol.

Molecular Properties

Compound Name2,2,6,6-tetramethyl-1-(1-phenylsulfanylhex-5-enoxy)piperidin-4-ol
PubChem CID10546693
Molecular FormulaC21H33NO2S
Molecular Weight363.57 g/mol
Exact Mass363.22
IUPAC Name2,2,6,6-tetramethyl-1-(1-phenylsulfanylhex-5-enoxy)piperidin-4-ol
SMILESC=CCCCC(ON1C(C)(C)CC(O)CC1(C)C)Sc1ccccc1
InChIInChI=1S/C21H33NO2S/c1-6-7-9-14-19(25-18-12-10-8-11-13-18)24-22-20(2,3)15-17(23)16-21(22,4)5/h6,8,10-13,17,19,23H,1,7,9,14-16H2,2-5H3
InChIKeyQOZYCZCOYRWJFT-UHFFFAOYSA-N
XLogP5.41
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.57
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

2,2,6,6-tetramethyl-1-(1-phenylsulfanylhex-5-enoxy)piperidine
CID 15519063
1-(1-hydroxypropan-2-yloxy)-2,2,6,6-tetramethylpiperidin-4-ol;styrene
CID 160683791
1-[1-(4-ethenylphenyl)-3-hydroxypropan-2-yl]oxy-2,2,6,6-tetramethylpiperidin-4-ol
CID 163543719
(3R,4R)-1-phenylsulfanylnon-8-ene-3,4-diol
CID 11108307
2,2,6,6-tetramethyl-1-(1-phenylpropyl)piperidin-4-ol
CID 141174463
1-butan-2-yloxy-2,2,6,6-tetramethylpiperidin-4-ol
CID 88999908
[(3R)-3-methoxyoct-7-en-1-ynyl]benzene
CID 135042542
methyl (2S)-2-[benzyl(phenylsulfanyl)amino]hept-6-enoate
CID 102329937
(2-bromo-2-methylcyclopropyl)sulfanylbenzene
CID 595999
1-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)peroxy-2,2,6,6-tetramethylpiperidin-4-ol
CID 57082175
N-phenylsulfanylpent-4-en-1-amine
CID 24752671
1-(2-phenylcyclopropyl)hex-5-en-1-amine
CID 104987040

Frequently Asked Questions

What is the IUPAC name of 2,2,6,6-tetramethyl-1-(1-phenylsulfanylhex-5-enoxy)piperidin-4-ol?
The IUPAC name of 2,2,6,6-tetramethyl-1-(1-phenylsulfanylhex-5-enoxy)piperidin-4-ol (CID 10546693) is 2,2,6,6-tetramethyl-1-(1-phenylsulfanylhex-5-enoxy)piperidin-4-ol.
What is the SMILES notation for 2,2,6,6-tetramethyl-1-(1-phenylsulfanylhex-5-enoxy)piperidin-4-ol?
The canonical SMILES for 2,2,6,6-tetramethyl-1-(1-phenylsulfanylhex-5-enoxy)piperidin-4-ol is C=CCCCC(ON1C(C)(C)CC(O)CC1(C)C)Sc1ccccc1.
What is the InChIKey of 2,2,6,6-tetramethyl-1-(1-phenylsulfanylhex-5-enoxy)piperidin-4-ol?
The InChIKey is QOZYCZCOYRWJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2S/c1-6-7-9-14-19(25-18-12-10-8-11-13-18)24-22-20(2,3)15-17(23)16-21(22,4)5/h6,8,10-13,17,19,23H,1,7,9,14-16H2,2-5H3.
What are the key properties of 2,2,6,6-tetramethyl-1-(1-phenylsulfanylhex-5-enoxy)piperidin-4-ol?
2,2,6,6-tetramethyl-1-(1-phenylsulfanylhex-5-enoxy)piperidin-4-ol has a molecular weight of 363.57 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6-tetramethyl-1-(1-phenylsulfanylhex-5-enoxy)piperidin-4-ol is sourced from PubChem (CID 10546693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).