1-(2-fluoroethyl)-1-methylsulfanylpiperidin-1-ium

C8H17FNS+ — CID 57098018

IUPAC1-(2-fluoroethyl)-1-methylsulfanylpiperidin-1-ium
SMILESCS[N+]1(CCF)CCCCC1
InChIInChI=1S/C8H17FNS/c1-11-10(8-5-9)6-3-2-4-7-10/h2-8H2,1H3/q+1
InChIKeyDQJKPFNVWFUTIQ-UHFFFAOYSA-N
MW178.30 g/mol
LogP2.23
Rot. Bonds3

About 1-(2-fluoroethyl)-1-methylsulfanylpiperidin-1-ium

1-(2-fluoroethyl)-1-methylsulfanylpiperidin-1-ium (PubChem CID 57098018) has the molecular formula C8H17FNS+ and a molecular weight of 178.30 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-1-methylsulfanylpiperidin-1-ium.

Molecular Properties

Compound Name1-(2-fluoroethyl)-1-methylsulfanylpiperidin-1-ium
PubChem CID57098018
Molecular FormulaC8H17FNS+
Molecular Weight178.30 g/mol
Exact Mass178.11
IUPAC Name1-(2-fluoroethyl)-1-methylsulfanylpiperidin-1-ium
SMILESCS[N+]1(CCF)CCCCC1
InChIInChI=1S/C8H17FNS/c1-11-10(8-5-9)6-3-2-4-7-10/h2-8H2,1H3/q+1
InChIKeyDQJKPFNVWFUTIQ-UHFFFAOYSA-N
XLogP2.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-1-methylsulfanylpiperidin-1-ium?
The IUPAC name of 1-(2-fluoroethyl)-1-methylsulfanylpiperidin-1-ium (CID 57098018) is 1-(2-fluoroethyl)-1-methylsulfanylpiperidin-1-ium.
What is the SMILES notation for 1-(2-fluoroethyl)-1-methylsulfanylpiperidin-1-ium?
The canonical SMILES for 1-(2-fluoroethyl)-1-methylsulfanylpiperidin-1-ium is CS[N+]1(CCF)CCCCC1.
What is the InChIKey of 1-(2-fluoroethyl)-1-methylsulfanylpiperidin-1-ium?
The InChIKey is DQJKPFNVWFUTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17FNS/c1-11-10(8-5-9)6-3-2-4-7-10/h2-8H2,1H3/q+1.
What are the key properties of 1-(2-fluoroethyl)-1-methylsulfanylpiperidin-1-ium?
1-(2-fluoroethyl)-1-methylsulfanylpiperidin-1-ium has a molecular weight of 178.30 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-1-methylsulfanylpiperidin-1-ium is sourced from PubChem (CID 57098018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).