2-(4-amino-3-fluorophenyl)sulfinylpropanenitrile

C9H9FN2OS — CID 81190670

IUPAC2-(4-amino-3-fluorophenyl)sulfinylpropanenitrile
SMILESCC(C#N)S(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C9H9FN2OS/c1-6(5-11)14(13)7-2-3-9(12)8(10)4-7/h2-4,6H,12H2,1H3
InChIKeyAGCJWGZPQPTXRX-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.43
Rot. Bonds2

About 2-(4-amino-3-fluorophenyl)sulfinylpropanenitrile

2-(4-amino-3-fluorophenyl)sulfinylpropanenitrile (PubChem CID 81190670) has the molecular formula C9H9FN2OS and a molecular weight of 212.25 g/mol. Its IUPAC name is 2-(4-amino-3-fluorophenyl)sulfinylpropanenitrile.

Molecular Properties

Compound Name2-(4-amino-3-fluorophenyl)sulfinylpropanenitrile
PubChem CID81190670
Molecular FormulaC9H9FN2OS
Molecular Weight212.25 g/mol
Exact Mass212.04
IUPAC Name2-(4-amino-3-fluorophenyl)sulfinylpropanenitrile
SMILESCC(C#N)S(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C9H9FN2OS/c1-6(5-11)14(13)7-2-3-9(12)8(10)4-7/h2-4,6H,12H2,1H3
InChIKeyAGCJWGZPQPTXRX-UHFFFAOYSA-N
XLogP1.43
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-fluorophenyl)sulfinylpropanenitrile?
The IUPAC name of 2-(4-amino-3-fluorophenyl)sulfinylpropanenitrile (CID 81190670) is 2-(4-amino-3-fluorophenyl)sulfinylpropanenitrile.
What is the SMILES notation for 2-(4-amino-3-fluorophenyl)sulfinylpropanenitrile?
The canonical SMILES for 2-(4-amino-3-fluorophenyl)sulfinylpropanenitrile is CC(C#N)S(=O)c1ccc(N)c(F)c1.
What is the InChIKey of 2-(4-amino-3-fluorophenyl)sulfinylpropanenitrile?
The InChIKey is AGCJWGZPQPTXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2OS/c1-6(5-11)14(13)7-2-3-9(12)8(10)4-7/h2-4,6H,12H2,1H3.
What are the key properties of 2-(4-amino-3-fluorophenyl)sulfinylpropanenitrile?
2-(4-amino-3-fluorophenyl)sulfinylpropanenitrile has a molecular weight of 212.25 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-fluorophenyl)sulfinylpropanenitrile is sourced from PubChem (CID 81190670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).