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

C8H17NO3S2 — CID 24842668

IUPAC2-methyl-1-(2-sulfosulfanylethyl)piperidine
SMILESCC1CCCCN1CCSS(=O)(=O)O
InChIInChI=1S/C8H17NO3S2/c1-8-4-2-3-5-9(8)6-7-13-14(10,11)12/h8H,2-7H2,1H3,(H,10,11,12)
InChIKeyDOWZJZVWGZHAOS-UHFFFAOYSA-N
MW239.36 g/mol
LogP1.40
Rot. Bonds4

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

2-methyl-1-(2-sulfosulfanylethyl)piperidine (PubChem CID 24842668) has the molecular formula C8H17NO3S2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 2-methyl-1-(2-sulfosulfanylethyl)piperidine.

Molecular Properties

Compound Name2-methyl-1-(2-sulfosulfanylethyl)piperidine
PubChem CID24842668
Molecular FormulaC8H17NO3S2
Molecular Weight239.36 g/mol
Exact Mass239.06
IUPAC Name2-methyl-1-(2-sulfosulfanylethyl)piperidine
SMILESCC1CCCCN1CCSS(=O)(=O)O
InChIInChI=1S/C8H17NO3S2/c1-8-4-2-3-5-9(8)6-7-13-14(10,11)12/h8H,2-7H2,1H3,(H,10,11,12)
InChIKeyDOWZJZVWGZHAOS-UHFFFAOYSA-N
XLogP1.40
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 ≤ 51.40
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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Related Compounds

1-dodecyl-2-methylpiperidine;methanesulfonic acid
CID 175583651
3-(2-methylpiperidin-1-yl)propanamide
CID 15121454
3-(2-methylpiperidin-1-yl)propane-1-sulfonyl chloride
CID 102548986
3-(2-methylpiperidin-1-yl)propanehydrazide
CID 60676133
2-methyl-1-(methylsulfanylmethyl)piperidine
CID 167191719
1-ethyl-2-methylpyrrolidine;methanesulfonic acid
CID 175583828
1-heptyl-2-methylpyrrolidine;methanesulfonic acid
CID 175584058
(2-methylpiperidin-1-yl)methanol
CID 67262865
3-(2-methylpiperidin-1-yl)-N-(3-methylsulfanylpropyl)propan-1-amine
CID 43180624
N-[3-(2-methylpiperidin-1-yl)propyl]cyclopropanecarboxamide
CID 60668524
3-(2-methylpiperidin-1-yl)-N-(3-methylsulfonylpropyl)propan-1-amine
CID 63190466
4-(2-methylpyrrolidin-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid
CID 175076028

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-sulfosulfanylethyl)piperidine?
The IUPAC name of 2-methyl-1-(2-sulfosulfanylethyl)piperidine (CID 24842668) is 2-methyl-1-(2-sulfosulfanylethyl)piperidine.
What is the SMILES notation for 2-methyl-1-(2-sulfosulfanylethyl)piperidine?
The canonical SMILES for 2-methyl-1-(2-sulfosulfanylethyl)piperidine is CC1CCCCN1CCSS(=O)(=O)O.
What is the InChIKey of 2-methyl-1-(2-sulfosulfanylethyl)piperidine?
The InChIKey is DOWZJZVWGZHAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S2/c1-8-4-2-3-5-9(8)6-7-13-14(10,11)12/h8H,2-7H2,1H3,(H,10,11,12).
What are the key properties of 2-methyl-1-(2-sulfosulfanylethyl)piperidine?
2-methyl-1-(2-sulfosulfanylethyl)piperidine has a molecular weight of 239.36 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-sulfosulfanylethyl)piperidine is sourced from PubChem (CID 24842668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).