4-chloro-3-ethylsulfanyl-1-methanidylpiperidin-1-ium

C8H16ClNS — CID 153496399

IUPAC4-chloro-3-ethylsulfanyl-1-methanidylpiperidin-1-ium
SMILES[CH2-][NH+]1CCC(Cl)C(SCC)C1
InChIInChI=1S/C8H16ClNS/c1-3-11-8-6-10(2)5-4-7(8)9/h7-8,10H,2-6H2,1H3
InChIKeyYLIRFESENJNRNF-UHFFFAOYSA-N
MW193.74 g/mol
LogP0.80
Rot. Bonds2

About 4-chloro-3-ethylsulfanyl-1-methanidylpiperidin-1-ium

4-chloro-3-ethylsulfanyl-1-methanidylpiperidin-1-ium (PubChem CID 153496399) has the molecular formula C8H16ClNS and a molecular weight of 193.74 g/mol. Its IUPAC name is 4-chloro-3-ethylsulfanyl-1-methanidylpiperidin-1-ium.

Molecular Properties

Compound Name4-chloro-3-ethylsulfanyl-1-methanidylpiperidin-1-ium
PubChem CID153496399
Molecular FormulaC8H16ClNS
Molecular Weight193.74 g/mol
Exact Mass193.07
IUPAC Name4-chloro-3-ethylsulfanyl-1-methanidylpiperidin-1-ium
SMILES[CH2-][NH+]1CCC(Cl)C(SCC)C1
InChIInChI=1S/C8H16ClNS/c1-3-11-8-6-10(2)5-4-7(8)9/h7-8,10H,2-6H2,1H3
InChIKeyYLIRFESENJNRNF-UHFFFAOYSA-N
XLogP0.80
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.74
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-ethylsulfanyl-1-methanidylpiperidin-1-ium?
The IUPAC name of 4-chloro-3-ethylsulfanyl-1-methanidylpiperidin-1-ium (CID 153496399) is 4-chloro-3-ethylsulfanyl-1-methanidylpiperidin-1-ium.
What is the SMILES notation for 4-chloro-3-ethylsulfanyl-1-methanidylpiperidin-1-ium?
The canonical SMILES for 4-chloro-3-ethylsulfanyl-1-methanidylpiperidin-1-ium is [CH2-][NH+]1CCC(Cl)C(SCC)C1.
What is the InChIKey of 4-chloro-3-ethylsulfanyl-1-methanidylpiperidin-1-ium?
The InChIKey is YLIRFESENJNRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNS/c1-3-11-8-6-10(2)5-4-7(8)9/h7-8,10H,2-6H2,1H3.
What are the key properties of 4-chloro-3-ethylsulfanyl-1-methanidylpiperidin-1-ium?
4-chloro-3-ethylsulfanyl-1-methanidylpiperidin-1-ium has a molecular weight of 193.74 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-ethylsulfanyl-1-methanidylpiperidin-1-ium is sourced from PubChem (CID 153496399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).