3-methyl-1-(2-sulfosulfanylethyl)piperidine

C8H17NO3S2 — CID 24842669

IUPAC3-methyl-1-(2-sulfosulfanylethyl)piperidine
SMILESCC1CCCN(CCSS(=O)(=O)O)C1
InChIInChI=1S/C8H17NO3S2/c1-8-3-2-4-9(7-8)5-6-13-14(10,11)12/h8H,2-7H2,1H3,(H,10,11,12)
InChIKeyYDLUYOUASYADQG-UHFFFAOYSA-N
MW239.36 g/mol
LogP1.25
Rot. Bonds4

About 3-methyl-1-(2-sulfosulfanylethyl)piperidine

3-methyl-1-(2-sulfosulfanylethyl)piperidine (PubChem CID 24842669) has the molecular formula C8H17NO3S2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 3-methyl-1-(2-sulfosulfanylethyl)piperidine.

Molecular Properties

Compound Name3-methyl-1-(2-sulfosulfanylethyl)piperidine
PubChem CID24842669
Molecular FormulaC8H17NO3S2
Molecular Weight239.36 g/mol
Exact Mass239.06
IUPAC Name3-methyl-1-(2-sulfosulfanylethyl)piperidine
SMILESCC1CCCN(CCSS(=O)(=O)O)C1
InChIInChI=1S/C8H17NO3S2/c1-8-3-2-4-9(7-8)5-6-13-14(10,11)12/h8H,2-7H2,1H3,(H,10,11,12)
InChIKeyYDLUYOUASYADQG-UHFFFAOYSA-N
XLogP1.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-methyl-1-(2-sulfosulfanylethyl)piperidine?
The IUPAC name of 3-methyl-1-(2-sulfosulfanylethyl)piperidine (CID 24842669) is 3-methyl-1-(2-sulfosulfanylethyl)piperidine.
What is the SMILES notation for 3-methyl-1-(2-sulfosulfanylethyl)piperidine?
The canonical SMILES for 3-methyl-1-(2-sulfosulfanylethyl)piperidine is CC1CCCN(CCSS(=O)(=O)O)C1.
What is the InChIKey of 3-methyl-1-(2-sulfosulfanylethyl)piperidine?
The InChIKey is YDLUYOUASYADQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S2/c1-8-3-2-4-9(7-8)5-6-13-14(10,11)12/h8H,2-7H2,1H3,(H,10,11,12).
What are the key properties of 3-methyl-1-(2-sulfosulfanylethyl)piperidine?
3-methyl-1-(2-sulfosulfanylethyl)piperidine has a molecular weight of 239.36 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-sulfosulfanylethyl)piperidine is sourced from PubChem (CID 24842669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).