2-[3-[(2-fluorophenyl)methylsulfanyl]propanoylamino]ethyl-dimethylazanium

C14H22FN2OS+ — CID 3635906

IUPAC2-[3-[(2-fluorophenyl)methylsulfanyl]propanoylamino]ethyl-dimethylazanium
SMILESC[NH+](C)CCNC(=O)CCSCc1ccccc1F
InChIInChI=1S/C14H21FN2OS/c1-17(2)9-8-16-14(18)7-10-19-11-12-5-3-4-6-13(12)15/h3-6H,7-11H2,1-2H3,(H,16,18)/p+1
InChIKeyPIFORNISNIPOTL-UHFFFAOYSA-O
MW285.41 g/mol
LogP0.71
Rot. Bonds8

About 2-[3-[(2-fluorophenyl)methylsulfanyl]propanoylamino]ethyl-dimethylazanium

2-[3-[(2-fluorophenyl)methylsulfanyl]propanoylamino]ethyl-dimethylazanium (PubChem CID 3635906) has the molecular formula C14H22FN2OS+ and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-[3-[(2-fluorophenyl)methylsulfanyl]propanoylamino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[3-[(2-fluorophenyl)methylsulfanyl]propanoylamino]ethyl-dimethylazanium
PubChem CID3635906
Molecular FormulaC14H22FN2OS+
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name2-[3-[(2-fluorophenyl)methylsulfanyl]propanoylamino]ethyl-dimethylazanium
SMILESC[NH+](C)CCNC(=O)CCSCc1ccccc1F
InChIInChI=1S/C14H21FN2OS/c1-17(2)9-8-16-14(18)7-10-19-11-12-5-3-4-6-13(12)15/h3-6H,7-11H2,1-2H3,(H,16,18)/p+1
InChIKeyPIFORNISNIPOTL-UHFFFAOYSA-O
XLogP0.71
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-fluorophenyl)methylsulfanyl]propanoylamino]ethyl-dimethylazanium?
The IUPAC name of 2-[3-[(2-fluorophenyl)methylsulfanyl]propanoylamino]ethyl-dimethylazanium (CID 3635906) is 2-[3-[(2-fluorophenyl)methylsulfanyl]propanoylamino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[3-[(2-fluorophenyl)methylsulfanyl]propanoylamino]ethyl-dimethylazanium?
The canonical SMILES for 2-[3-[(2-fluorophenyl)methylsulfanyl]propanoylamino]ethyl-dimethylazanium is C[NH+](C)CCNC(=O)CCSCc1ccccc1F.
What is the InChIKey of 2-[3-[(2-fluorophenyl)methylsulfanyl]propanoylamino]ethyl-dimethylazanium?
The InChIKey is PIFORNISNIPOTL-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21FN2OS/c1-17(2)9-8-16-14(18)7-10-19-11-12-5-3-4-6-13(12)15/h3-6H,7-11H2,1-2H3,(H,16,18)/p+1.
What are the key properties of 2-[3-[(2-fluorophenyl)methylsulfanyl]propanoylamino]ethyl-dimethylazanium?
2-[3-[(2-fluorophenyl)methylsulfanyl]propanoylamino]ethyl-dimethylazanium has a molecular weight of 285.41 g/mol, XLogP of 0.71, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-fluorophenyl)methylsulfanyl]propanoylamino]ethyl-dimethylazanium is sourced from PubChem (CID 3635906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).