[3-methoxy-1-(2-sulfanylethyl)piperidin-1-ium-1-yl] methanesulfonate

C9H20NO4S2+ — CID 57006456

IUPAC[3-methoxy-1-(2-sulfanylethyl)piperidin-1-ium-1-yl] methanesulfonate
SMILESCOC1CCC[N+](CCS)(OS(C)(=O)=O)C1
InChIInChI=1S/C9H19NO4S2/c1-13-9-4-3-5-10(8-9,6-7-15)14-16(2,11)12/h9H,3-8H2,1-2H3/p+1
InChIKeyVETBRCLLWZZPGM-UHFFFAOYSA-O
MW270.40 g/mol
LogP0.43
Rot. Bonds5

About [3-methoxy-1-(2-sulfanylethyl)piperidin-1-ium-1-yl] methanesulfonate

[3-methoxy-1-(2-sulfanylethyl)piperidin-1-ium-1-yl] methanesulfonate (PubChem CID 57006456) has the molecular formula C9H20NO4S2+ and a molecular weight of 270.40 g/mol. Its IUPAC name is [3-methoxy-1-(2-sulfanylethyl)piperidin-1-ium-1-yl] methanesulfonate.

Molecular Properties

Compound Name[3-methoxy-1-(2-sulfanylethyl)piperidin-1-ium-1-yl] methanesulfonate
PubChem CID57006456
Molecular FormulaC9H20NO4S2+
Molecular Weight270.40 g/mol
Exact Mass270.08
IUPAC Name[3-methoxy-1-(2-sulfanylethyl)piperidin-1-ium-1-yl] methanesulfonate
SMILESCOC1CCC[N+](CCS)(OS(C)(=O)=O)C1
InChIInChI=1S/C9H19NO4S2/c1-13-9-4-3-5-10(8-9,6-7-15)14-16(2,11)12/h9H,3-8H2,1-2H3/p+1
InChIKeyVETBRCLLWZZPGM-UHFFFAOYSA-O
XLogP0.43
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-methoxy-1-(2-sulfanylethyl)piperidin-1-ium-1-yl] methanesulfonate?
The IUPAC name of [3-methoxy-1-(2-sulfanylethyl)piperidin-1-ium-1-yl] methanesulfonate (CID 57006456) is [3-methoxy-1-(2-sulfanylethyl)piperidin-1-ium-1-yl] methanesulfonate.
What is the SMILES notation for [3-methoxy-1-(2-sulfanylethyl)piperidin-1-ium-1-yl] methanesulfonate?
The canonical SMILES for [3-methoxy-1-(2-sulfanylethyl)piperidin-1-ium-1-yl] methanesulfonate is COC1CCC[N+](CCS)(OS(C)(=O)=O)C1.
What is the InChIKey of [3-methoxy-1-(2-sulfanylethyl)piperidin-1-ium-1-yl] methanesulfonate?
The InChIKey is VETBRCLLWZZPGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H19NO4S2/c1-13-9-4-3-5-10(8-9,6-7-15)14-16(2,11)12/h9H,3-8H2,1-2H3/p+1.
What are the key properties of [3-methoxy-1-(2-sulfanylethyl)piperidin-1-ium-1-yl] methanesulfonate?
[3-methoxy-1-(2-sulfanylethyl)piperidin-1-ium-1-yl] methanesulfonate has a molecular weight of 270.40 g/mol, XLogP of 0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-1-(2-sulfanylethyl)piperidin-1-ium-1-yl] methanesulfonate is sourced from PubChem (CID 57006456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).