2-carboxyethyl-[2-(2-fluoroethylsulfanyl)ethyl]-dimethylazanium

C9H19FNO2S+ — CID 59017161

IUPAC2-carboxyethyl-[2-(2-fluoroethylsulfanyl)ethyl]-dimethylazanium
SMILESC[N+](C)(CCSCCF)CCC(=O)O
InChIInChI=1S/C9H18FNO2S/c1-11(2,5-3-9(12)13)6-8-14-7-4-10/h3-8H2,1-2H3/p+1
InChIKeyISWDSYCMLCBQEP-UHFFFAOYSA-O
MW224.32 g/mol
LogP1.24
Rot. Bonds8

About 2-carboxyethyl-[2-(2-fluoroethylsulfanyl)ethyl]-dimethylazanium

2-carboxyethyl-[2-(2-fluoroethylsulfanyl)ethyl]-dimethylazanium (PubChem CID 59017161) has the molecular formula C9H19FNO2S+ and a molecular weight of 224.32 g/mol. Its IUPAC name is 2-carboxyethyl-[2-(2-fluoroethylsulfanyl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name2-carboxyethyl-[2-(2-fluoroethylsulfanyl)ethyl]-dimethylazanium
PubChem CID59017161
Molecular FormulaC9H19FNO2S+
Molecular Weight224.32 g/mol
Exact Mass224.11
IUPAC Name2-carboxyethyl-[2-(2-fluoroethylsulfanyl)ethyl]-dimethylazanium
SMILESC[N+](C)(CCSCCF)CCC(=O)O
InChIInChI=1S/C9H18FNO2S/c1-11(2,5-3-9(12)13)6-8-14-7-4-10/h3-8H2,1-2H3/p+1
InChIKeyISWDSYCMLCBQEP-UHFFFAOYSA-O
XLogP1.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-[2-(2-fluoroethylsulfanyl)ethyl]-dimethylazanium?
The IUPAC name of 2-carboxyethyl-[2-(2-fluoroethylsulfanyl)ethyl]-dimethylazanium (CID 59017161) is 2-carboxyethyl-[2-(2-fluoroethylsulfanyl)ethyl]-dimethylazanium.
What is the SMILES notation for 2-carboxyethyl-[2-(2-fluoroethylsulfanyl)ethyl]-dimethylazanium?
The canonical SMILES for 2-carboxyethyl-[2-(2-fluoroethylsulfanyl)ethyl]-dimethylazanium is C[N+](C)(CCSCCF)CCC(=O)O.
What is the InChIKey of 2-carboxyethyl-[2-(2-fluoroethylsulfanyl)ethyl]-dimethylazanium?
The InChIKey is ISWDSYCMLCBQEP-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H18FNO2S/c1-11(2,5-3-9(12)13)6-8-14-7-4-10/h3-8H2,1-2H3/p+1.
What are the key properties of 2-carboxyethyl-[2-(2-fluoroethylsulfanyl)ethyl]-dimethylazanium?
2-carboxyethyl-[2-(2-fluoroethylsulfanyl)ethyl]-dimethylazanium has a molecular weight of 224.32 g/mol, XLogP of 1.24, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-[2-(2-fluoroethylsulfanyl)ethyl]-dimethylazanium is sourced from PubChem (CID 59017161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).