2-(cyanomethylsulfanyl)-N-(4-fluorophenyl)acetamide

C10H9FN2OS — CID 2229560

IUPAC2-(cyanomethylsulfanyl)-N-(4-fluorophenyl)acetamide
SMILESN#CCSCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C10H9FN2OS/c11-8-1-3-9(4-2-8)13-10(14)7-15-6-5-12/h1-4H,6-7H2,(H,13,14)
InChIKeyZAUNVFHQOZQJPP-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.02
Rot. Bonds4

About 2-(cyanomethylsulfanyl)-N-(4-fluorophenyl)acetamide

2-(cyanomethylsulfanyl)-N-(4-fluorophenyl)acetamide (PubChem CID 2229560) has the molecular formula C10H9FN2OS and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-(4-fluorophenyl)acetamide
PubChem CID2229560
Molecular FormulaC10H9FN2OS
Molecular Weight224.26 g/mol
Exact Mass224.04
IUPAC Name2-(cyanomethylsulfanyl)-N-(4-fluorophenyl)acetamide
SMILESN#CCSCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C10H9FN2OS/c11-8-1-3-9(4-2-8)13-10(14)7-15-6-5-12/h1-4H,6-7H2,(H,13,14)
InChIKeyZAUNVFHQOZQJPP-UHFFFAOYSA-N
XLogP2.02
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(cyanomethylsulfanyl)-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-(4-fluorophenyl)acetamide (CID 2229560) is 2-(cyanomethylsulfanyl)-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-(4-fluorophenyl)acetamide is N#CCSCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-(4-fluorophenyl)acetamide?
The InChIKey is ZAUNVFHQOZQJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2OS/c11-8-1-3-9(4-2-8)13-10(14)7-15-6-5-12/h1-4H,6-7H2,(H,13,14).
What are the key properties of 2-(cyanomethylsulfanyl)-N-(4-fluorophenyl)acetamide?
2-(cyanomethylsulfanyl)-N-(4-fluorophenyl)acetamide has a molecular weight of 224.26 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 2229560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).