3-fluoro-4-(2-methyl-1-sulfanylpropan-2-yl)benzonitrile

C11H12FNS — CID 155095902

IUPAC3-fluoro-4-(2-methyl-1-sulfanylpropan-2-yl)benzonitrile
SMILESCC(C)(CS)c1ccc(C#N)cc1F
InChIInChI=1S/C11H12FNS/c1-11(2,7-14)9-4-3-8(6-13)5-10(9)12/h3-5,14H,7H2,1-2H3
InChIKeyFHGRRPALJWJILD-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.90
Rot. Bonds2

About 3-fluoro-4-(2-methyl-1-sulfanylpropan-2-yl)benzonitrile

3-fluoro-4-(2-methyl-1-sulfanylpropan-2-yl)benzonitrile (PubChem CID 155095902) has the molecular formula C11H12FNS and a molecular weight of 209.29 g/mol. Its IUPAC name is 3-fluoro-4-(2-methyl-1-sulfanylpropan-2-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(2-methyl-1-sulfanylpropan-2-yl)benzonitrile
PubChem CID155095902
Molecular FormulaC11H12FNS
Molecular Weight209.29 g/mol
Exact Mass209.07
IUPAC Name3-fluoro-4-(2-methyl-1-sulfanylpropan-2-yl)benzonitrile
SMILESCC(C)(CS)c1ccc(C#N)cc1F
InChIInChI=1S/C11H12FNS/c1-11(2,7-14)9-4-3-8(6-13)5-10(9)12/h3-5,14H,7H2,1-2H3
InChIKeyFHGRRPALJWJILD-UHFFFAOYSA-N
XLogP2.90
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-fluoro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile
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3-fluoro-4-iodobenzonitrile
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3-fluoro-4-(methylamino)benzonitrile
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4-(2-methylbutan-2-yl)benzonitrile
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4-tert-butylsulfanyl-3,5-difluorobenzonitrile
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4-amino-3-fluorobenzonitrile;methane
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ethane;3-methyl-4-(trifluoromethyl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-methyl-1-sulfanylpropan-2-yl)benzonitrile?
The IUPAC name of 3-fluoro-4-(2-methyl-1-sulfanylpropan-2-yl)benzonitrile (CID 155095902) is 3-fluoro-4-(2-methyl-1-sulfanylpropan-2-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(2-methyl-1-sulfanylpropan-2-yl)benzonitrile?
The canonical SMILES for 3-fluoro-4-(2-methyl-1-sulfanylpropan-2-yl)benzonitrile is CC(C)(CS)c1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-(2-methyl-1-sulfanylpropan-2-yl)benzonitrile?
The InChIKey is FHGRRPALJWJILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNS/c1-11(2,7-14)9-4-3-8(6-13)5-10(9)12/h3-5,14H,7H2,1-2H3.
What are the key properties of 3-fluoro-4-(2-methyl-1-sulfanylpropan-2-yl)benzonitrile?
3-fluoro-4-(2-methyl-1-sulfanylpropan-2-yl)benzonitrile has a molecular weight of 209.29 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-methyl-1-sulfanylpropan-2-yl)benzonitrile is sourced from PubChem (CID 155095902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).