1-(2-hydroxy-3-sulfosulfanylpropyl)piperidine

C8H17NO4S2 — CID 12046470

IUPAC1-(2-hydroxy-3-sulfosulfanylpropyl)piperidine
SMILESO=S(=O)(O)SCC(O)CN1CCCCC1
InChIInChI=1S/C8H17NO4S2/c10-8(7-14-15(11,12)13)6-9-4-2-1-3-5-9/h8,10H,1-7H2,(H,11,12,13)
InChIKeyYSWBKWAAUISYBK-UHFFFAOYSA-N
MW255.36 g/mol
LogP0.37
Rot. Bonds5

About 1-(2-hydroxy-3-sulfosulfanylpropyl)piperidine

1-(2-hydroxy-3-sulfosulfanylpropyl)piperidine (PubChem CID 12046470) has the molecular formula C8H17NO4S2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-(2-hydroxy-3-sulfosulfanylpropyl)piperidine.

Molecular Properties

Compound Name1-(2-hydroxy-3-sulfosulfanylpropyl)piperidine
PubChem CID12046470
Molecular FormulaC8H17NO4S2
Molecular Weight255.36 g/mol
Exact Mass255.06
IUPAC Name1-(2-hydroxy-3-sulfosulfanylpropyl)piperidine
SMILESO=S(=O)(O)SCC(O)CN1CCCCC1
InChIInChI=1S/C8H17NO4S2/c10-8(7-14-15(11,12)13)6-9-4-2-1-3-5-9/h8,10H,1-7H2,(H,11,12,13)
InChIKeyYSWBKWAAUISYBK-UHFFFAOYSA-N
XLogP0.37
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3-sulfosulfanylpropyl)piperidine?
The IUPAC name of 1-(2-hydroxy-3-sulfosulfanylpropyl)piperidine (CID 12046470) is 1-(2-hydroxy-3-sulfosulfanylpropyl)piperidine.
What is the SMILES notation for 1-(2-hydroxy-3-sulfosulfanylpropyl)piperidine?
The canonical SMILES for 1-(2-hydroxy-3-sulfosulfanylpropyl)piperidine is O=S(=O)(O)SCC(O)CN1CCCCC1.
What is the InChIKey of 1-(2-hydroxy-3-sulfosulfanylpropyl)piperidine?
The InChIKey is YSWBKWAAUISYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4S2/c10-8(7-14-15(11,12)13)6-9-4-2-1-3-5-9/h8,10H,1-7H2,(H,11,12,13).
What are the key properties of 1-(2-hydroxy-3-sulfosulfanylpropyl)piperidine?
1-(2-hydroxy-3-sulfosulfanylpropyl)piperidine has a molecular weight of 255.36 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3-sulfosulfanylpropyl)piperidine is sourced from PubChem (CID 12046470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).