dithiolane;1-hydroxy-2,2,6,6-tetramethylpiperidine;1-hydroxy-2,2,5,5-tetramethylpyrrole;1-hydroxy-2,2,5,5-tetramethylpyrrolidine

C28H57N3O3S2 — CID 162248674

IUPACdithiolane;1-hydroxy-2,2,6,6-tetramethylpiperidine;1-hydroxy-2,2,5,5-tetramethylpyrrole;1-hydroxy-2,2,5,5-tetramethylpyrrolidine
SMILESC1CSSC1.CC1(C)C=CC(C)(C)N1O.CC1(C)CCC(C)(C)N1O.CC1(C)CCCC(C)(C)N1O
InChIInChI=1S/C9H19NO.C8H17NO.C8H15NO.C3H6S2/c1-8(2)6-5-7-9(3,4)10(8)11;2*1-7(2)5-6-8(3,4)9(7)10;1-2-4-5-3-1/h11H,5-7H2,1-4H3;10H,5-6H2,1-4H3;5-6,10H,1-4H3;1-3H2
InChIKeyZXROHPQRJIOXEM-UHFFFAOYSA-N
MW547.92 g/mol
LogP8.02
Rot. Bonds

About dithiolane;1-hydroxy-2,2,6,6-tetramethylpiperidine;1-hydroxy-2,2,5,5-tetramethylpyrrole;1-hydroxy-2,2,5,5-tetramethylpyrrolidine

dithiolane;1-hydroxy-2,2,6,6-tetramethylpiperidine;1-hydroxy-2,2,5,5-tetramethylpyrrole;1-hydroxy-2,2,5,5-tetramethylpyrrolidine (PubChem CID 162248674) has the molecular formula C28H57N3O3S2 and a molecular weight of 547.92 g/mol. Its IUPAC name is dithiolane;1-hydroxy-2,2,6,6-tetramethylpiperidine;1-hydroxy-2,2,5,5-tetramethylpyrrole;1-hydroxy-2,2,5,5-tetramethylpyrrolidine.

Molecular Properties

Compound Namedithiolane;1-hydroxy-2,2,6,6-tetramethylpiperidine;1-hydroxy-2,2,5,5-tetramethylpyrrole;1-hydroxy-2,2,5,5-tetramethylpyrrolidine
PubChem CID162248674
Molecular FormulaC28H57N3O3S2
Molecular Weight547.92 g/mol
Exact Mass547.38
IUPAC Namedithiolane;1-hydroxy-2,2,6,6-tetramethylpiperidine;1-hydroxy-2,2,5,5-tetramethylpyrrole;1-hydroxy-2,2,5,5-tetramethylpyrrolidine
SMILESC1CSSC1.CC1(C)C=CC(C)(C)N1O.CC1(C)CCC(C)(C)N1O.CC1(C)CCCC(C)(C)N1O
InChIInChI=1S/C9H19NO.C8H17NO.C8H15NO.C3H6S2/c1-8(2)6-5-7-9(3,4)10(8)11;2*1-7(2)5-6-8(3,4)9(7)10;1-2-4-5-3-1/h11H,5-7H2,1-4H3;10H,5-6H2,1-4H3;5-6,10H,1-4H3;1-3H2
InChIKeyZXROHPQRJIOXEM-UHFFFAOYSA-N
XLogP8.02
TPSA70.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.92
LogP ≤ 58.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-Tert-butyldithiolane;4-(2,2-dimethylpropyl)-1-hydroxy-2,2,6,6-tetramethylpiperidine;3-(2,2-dimethylpropyl)-1-hydroxy-2,2,5,5-tetramethylpyrrole;3-(2,2-dimethylpropyl)-1-hydroxy-2,2,5,5-tetramethylpyrrolidine
CID 158055505
Cyclohexane;cyclopentane;dithiolane;1-hydroxy-2,2,6,6-tetramethylpiperidine;1-hydroxy-2,2,5,5-tetramethylpyrrole;1-hydroxy-2,2,5,5-tetramethylpyrrolidine
CID 161689049

Frequently Asked Questions

What is the IUPAC name of dithiolane;1-hydroxy-2,2,6,6-tetramethylpiperidine;1-hydroxy-2,2,5,5-tetramethylpyrrole;1-hydroxy-2,2,5,5-tetramethylpyrrolidine?
The IUPAC name of dithiolane;1-hydroxy-2,2,6,6-tetramethylpiperidine;1-hydroxy-2,2,5,5-tetramethylpyrrole;1-hydroxy-2,2,5,5-tetramethylpyrrolidine (CID 162248674) is dithiolane;1-hydroxy-2,2,6,6-tetramethylpiperidine;1-hydroxy-2,2,5,5-tetramethylpyrrole;1-hydroxy-2,2,5,5-tetramethylpyrrolidine.
What is the SMILES notation for dithiolane;1-hydroxy-2,2,6,6-tetramethylpiperidine;1-hydroxy-2,2,5,5-tetramethylpyrrole;1-hydroxy-2,2,5,5-tetramethylpyrrolidine?
The canonical SMILES for dithiolane;1-hydroxy-2,2,6,6-tetramethylpiperidine;1-hydroxy-2,2,5,5-tetramethylpyrrole;1-hydroxy-2,2,5,5-tetramethylpyrrolidine is C1CSSC1.CC1(C)C=CC(C)(C)N1O.CC1(C)CCC(C)(C)N1O.CC1(C)CCCC(C)(C)N1O.
What is the InChIKey of dithiolane;1-hydroxy-2,2,6,6-tetramethylpiperidine;1-hydroxy-2,2,5,5-tetramethylpyrrole;1-hydroxy-2,2,5,5-tetramethylpyrrolidine?
The InChIKey is ZXROHPQRJIOXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO.C8H17NO.C8H15NO.C3H6S2/c1-8(2)6-5-7-9(3,4)10(8)11;2*1-7(2)5-6-8(3,4)9(7)10;1-2-4-5-3-1/h11H,5-7H2,1-4H3;10H,5-6H2,1-4H3;5-6,10H,1-4H3;1-3H2.
What are the key properties of dithiolane;1-hydroxy-2,2,6,6-tetramethylpiperidine;1-hydroxy-2,2,5,5-tetramethylpyrrole;1-hydroxy-2,2,5,5-tetramethylpyrrolidine?
dithiolane;1-hydroxy-2,2,6,6-tetramethylpiperidine;1-hydroxy-2,2,5,5-tetramethylpyrrole;1-hydroxy-2,2,5,5-tetramethylpyrrolidine has a molecular weight of 547.92 g/mol, XLogP of 8.02, 0 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dithiolane;1-hydroxy-2,2,6,6-tetramethylpiperidine;1-hydroxy-2,2,5,5-tetramethylpyrrole;1-hydroxy-2,2,5,5-tetramethylpyrrolidine is sourced from PubChem (CID 162248674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).