2-fluoro-5-(2-sulfanylpropan-2-yl)benzonitrile

C10H10FNS — CID 166671882

IUPAC2-fluoro-5-(2-sulfanylpropan-2-yl)benzonitrile
SMILESCC(C)(S)c1ccc(F)c(C#N)c1
InChIInChI=1S/C10H10FNS/c1-10(2,13)8-3-4-9(11)7(5-8)6-12/h3-5,13H,1-2H3
InChIKeyCHZPVPJEXUHUOT-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.86
Rot. Bonds1

About 2-fluoro-5-(2-sulfanylpropan-2-yl)benzonitrile

2-fluoro-5-(2-sulfanylpropan-2-yl)benzonitrile (PubChem CID 166671882) has the molecular formula C10H10FNS and a molecular weight of 195.26 g/mol. Its IUPAC name is 2-fluoro-5-(2-sulfanylpropan-2-yl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-(2-sulfanylpropan-2-yl)benzonitrile
PubChem CID166671882
Molecular FormulaC10H10FNS
Molecular Weight195.26 g/mol
Exact Mass195.05
IUPAC Name2-fluoro-5-(2-sulfanylpropan-2-yl)benzonitrile
SMILESCC(C)(S)c1ccc(F)c(C#N)c1
InChIInChI=1S/C10H10FNS/c1-10(2,13)8-3-4-9(11)7(5-8)6-12/h3-5,13H,1-2H3
InChIKeyCHZPVPJEXUHUOT-UHFFFAOYSA-N
XLogP2.86
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(2-sulfanylpropan-2-yl)benzonitrile?
The IUPAC name of 2-fluoro-5-(2-sulfanylpropan-2-yl)benzonitrile (CID 166671882) is 2-fluoro-5-(2-sulfanylpropan-2-yl)benzonitrile.
What is the SMILES notation for 2-fluoro-5-(2-sulfanylpropan-2-yl)benzonitrile?
The canonical SMILES for 2-fluoro-5-(2-sulfanylpropan-2-yl)benzonitrile is CC(C)(S)c1ccc(F)c(C#N)c1.
What is the InChIKey of 2-fluoro-5-(2-sulfanylpropan-2-yl)benzonitrile?
The InChIKey is CHZPVPJEXUHUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNS/c1-10(2,13)8-3-4-9(11)7(5-8)6-12/h3-5,13H,1-2H3.
What are the key properties of 2-fluoro-5-(2-sulfanylpropan-2-yl)benzonitrile?
2-fluoro-5-(2-sulfanylpropan-2-yl)benzonitrile has a molecular weight of 195.26 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(2-sulfanylpropan-2-yl)benzonitrile is sourced from PubChem (CID 166671882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).