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

C47H95N3O3S2 — CID 158055505

IUPAC3-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
SMILESCC(C)(C)C1CCSS1.CC(C)(C)CC1=CC(C)(C)N(O)C1(C)C.CC(C)(C)CC1CC(C)(C)N(O)C(C)(C)C1.CC(C)(C)CC1CC(C)(C)N(O)C1(C)C
InChIInChI=1S/C14H29NO.C13H27NO.C13H25NO.C7H14S2/c1-12(2,3)8-11-9-13(4,5)15(16)14(6,7)10-11;2*1-11(2,3)8-10-9-12(4,5)14(15)13(10,6)7;1-7(2,3)6-4-5-8-9-6/h11,16H,8-10H2,1-7H3;10,15H,8-9H2,1-7H3;9,15H,8H2,1-7H3;6H,4-5H2,1-3H3
InChIKeyFJZQGIWISPPRPK-UHFFFAOYSA-N
MW814.43 g/mol
LogP14.57
Rot. Bonds3

About 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

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 (PubChem CID 158055505) has the molecular formula C47H95N3O3S2 and a molecular weight of 814.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID158055505
Molecular FormulaC47H95N3O3S2
Molecular Weight814.43 g/mol
Exact Mass813.68
IUPAC Name3-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
SMILESCC(C)(C)C1CCSS1.CC(C)(C)CC1=CC(C)(C)N(O)C1(C)C.CC(C)(C)CC1CC(C)(C)N(O)C(C)(C)C1.CC(C)(C)CC1CC(C)(C)N(O)C1(C)C
InChIInChI=1S/C14H29NO.C13H27NO.C13H25NO.C7H14S2/c1-12(2,3)8-11-9-13(4,5)15(16)14(6,7)10-11;2*1-11(2,3)8-10-9-12(4,5)14(15)13(10,6)7;1-7(2,3)6-4-5-8-9-6/h11,16H,8-10H2,1-7H3;10,15H,8-9H2,1-7H3;9,15H,8H2,1-7H3;6H,4-5H2,1-3H3
InChIKeyFJZQGIWISPPRPK-UHFFFAOYSA-N
XLogP14.57
TPSA70.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.43
LogP ≤ 514.57
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

Dithiolane;1-hydroxy-2,2,6,6-tetramethylpiperidine;1-hydroxy-2,2,5,5-tetramethylpyrrole;1-hydroxy-2,2,5,5-tetramethylpyrrolidine
CID 162248674

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C1CCSS1.CC(C)(C)CC1=CC(C)(C)N(O)C1(C)C.CC(C)(C)CC1CC(C)(C)N(O)C(C)(C)C1.CC(C)(C)CC1CC(C)(C)N(O)C1(C)C.
What is the InChIKey of 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?
The InChIKey is FJZQGIWISPPRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO.C13H27NO.C13H25NO.C7H14S2/c1-12(2,3)8-11-9-13(4,5)15(16)14(6,7)10-11;2*1-11(2,3)8-10-9-12(4,5)14(15)13(10,6)7;1-7(2,3)6-4-5-8-9-6/h11,16H,8-10H2,1-7H3;10,15H,8-9H2,1-7H3;9,15H,8H2,1-7H3;6H,4-5H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 814.43 g/mol, XLogP of 14.57, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158055505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).