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

C8H18NS+ — CID 785612

IUPAC2-(1-methylpiperidin-1-ium-1-yl)ethanethiol
SMILESC[N+]1(CCS)CCCCC1
InChIInChI=1S/C8H17NS/c1-9(7-8-10)5-3-2-4-6-9/h2-8H2,1H3/p+1
InChIKeySXVORQUJZFLPIV-UHFFFAOYSA-O
MW160.31 g/mol
LogP1.55
Rot. Bonds2

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

2-(1-methylpiperidin-1-ium-1-yl)ethanethiol (PubChem CID 785612) has the molecular formula C8H18NS+ and a molecular weight of 160.31 g/mol. Its IUPAC name is 2-(1-methylpiperidin-1-ium-1-yl)ethanethiol.

Molecular Properties

Compound Name2-(1-methylpiperidin-1-ium-1-yl)ethanethiol
PubChem CID785612
Molecular FormulaC8H18NS+
Molecular Weight160.31 g/mol
Exact Mass160.12
IUPAC Name2-(1-methylpiperidin-1-ium-1-yl)ethanethiol
SMILESC[N+]1(CCS)CCCCC1
InChIInChI=1S/C8H17NS/c1-9(7-8-10)5-3-2-4-6-9/h2-8H2,1H3/p+1
InChIKeySXVORQUJZFLPIV-UHFFFAOYSA-O
XLogP1.55
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.31
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-(1-methylpiperidin-1-ium-1-yl)ethanethiol?
The IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)ethanethiol (CID 785612) is 2-(1-methylpiperidin-1-ium-1-yl)ethanethiol.
What is the SMILES notation for 2-(1-methylpiperidin-1-ium-1-yl)ethanethiol?
The canonical SMILES for 2-(1-methylpiperidin-1-ium-1-yl)ethanethiol is C[N+]1(CCS)CCCCC1.
What is the InChIKey of 2-(1-methylpiperidin-1-ium-1-yl)ethanethiol?
The InChIKey is SXVORQUJZFLPIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H17NS/c1-9(7-8-10)5-3-2-4-6-9/h2-8H2,1H3/p+1.
What are the key properties of 2-(1-methylpiperidin-1-ium-1-yl)ethanethiol?
2-(1-methylpiperidin-1-ium-1-yl)ethanethiol has a molecular weight of 160.31 g/mol, XLogP of 1.55, 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 is sourced from PubChem (CID 785612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).