2-(1-methylpiperidin-1-ium-1-yl)ethanethiol iodide

C8H18INS — CID 2829655

IUPAC2-(1-methylpiperidin-1-ium-1-yl)ethanethiol iodide
SMILESC[N+]1(CCS)CCCCC1.[I-]
InChIInChI=1S/C8H17NS.HI/c1-9(7-8-10)5-3-2-4-6-9;/h2-8H2,1H3;1H
InChIKeyFHCOYIHLEWNOSV-UHFFFAOYSA-N
MW287.21 g/mol
LogP-1.45
Rot. Bonds2

About 2-(1-methylpiperidin-1-ium-1-yl)ethanethiol iodide

2-(1-methylpiperidin-1-ium-1-yl)ethanethiol iodide (PubChem CID 2829655) has the molecular formula C8H18INS and a molecular weight of 287.21 g/mol. Its IUPAC name is 2-(1-methylpiperidin-1-ium-1-yl)ethanethiol iodide.

Molecular Properties

Compound Name2-(1-methylpiperidin-1-ium-1-yl)ethanethiol iodide
PubChem CID2829655
Molecular FormulaC8H18INS
Molecular Weight287.21 g/mol
Exact Mass287.02
IUPAC Name2-(1-methylpiperidin-1-ium-1-yl)ethanethiol iodide
SMILESC[N+]1(CCS)CCCCC1.[I-]
InChIInChI=1S/C8H17NS.HI/c1-9(7-8-10)5-3-2-4-6-9;/h2-8H2,1H3;1H
InChIKeyFHCOYIHLEWNOSV-UHFFFAOYSA-N
XLogP-1.45
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.21
LogP ≤ 5-1.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 2-(1-methylpiperidin-1-ium-1-yl)ethanethiol iodide?
The IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)ethanethiol iodide (CID 2829655) is 2-(1-methylpiperidin-1-ium-1-yl)ethanethiol iodide.
What is the SMILES notation for 2-(1-methylpiperidin-1-ium-1-yl)ethanethiol iodide?
The canonical SMILES for 2-(1-methylpiperidin-1-ium-1-yl)ethanethiol iodide is C[N+]1(CCS)CCCCC1.[I-].
What is the InChIKey of 2-(1-methylpiperidin-1-ium-1-yl)ethanethiol iodide?
The InChIKey is FHCOYIHLEWNOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS.HI/c1-9(7-8-10)5-3-2-4-6-9;/h2-8H2,1H3;1H.
What are the key properties of 2-(1-methylpiperidin-1-ium-1-yl)ethanethiol iodide?
2-(1-methylpiperidin-1-ium-1-yl)ethanethiol iodide has a molecular weight of 287.21 g/mol, XLogP of -1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-1-ium-1-yl)ethanethiol iodide is sourced from PubChem (CID 2829655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).