2-(4-fluorophenyl)sulfanyl-3-methylbutanenitrile

C11H12FNS — CID 66243820

IUPAC2-(4-fluorophenyl)sulfanyl-3-methylbutanenitrile
SMILESCC(C)C(C#N)Sc1ccc(F)cc1
InChIInChI=1S/C11H12FNS/c1-8(2)11(7-13)14-10-5-3-9(12)4-6-10/h3-6,8,11H,1-2H3
InChIKeyPJOKABZALPVNAS-UHFFFAOYSA-N
MW209.29 g/mol
LogP3.47
Rot. Bonds3

About 2-(4-fluorophenyl)sulfanyl-3-methylbutanenitrile

2-(4-fluorophenyl)sulfanyl-3-methylbutanenitrile (PubChem CID 66243820) has the molecular formula C11H12FNS and a molecular weight of 209.29 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-3-methylbutanenitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-3-methylbutanenitrile
PubChem CID66243820
Molecular FormulaC11H12FNS
Molecular Weight209.29 g/mol
Exact Mass209.07
IUPAC Name2-(4-fluorophenyl)sulfanyl-3-methylbutanenitrile
SMILESCC(C)C(C#N)Sc1ccc(F)cc1
InChIInChI=1S/C11H12FNS/c1-8(2)11(7-13)14-10-5-3-9(12)4-6-10/h3-6,8,11H,1-2H3
InChIKeyPJOKABZALPVNAS-UHFFFAOYSA-N
XLogP3.47
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-3-methylbutanenitrile?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-3-methylbutanenitrile (CID 66243820) is 2-(4-fluorophenyl)sulfanyl-3-methylbutanenitrile.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-3-methylbutanenitrile?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-3-methylbutanenitrile is CC(C)C(C#N)Sc1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-3-methylbutanenitrile?
The InChIKey is PJOKABZALPVNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNS/c1-8(2)11(7-13)14-10-5-3-9(12)4-6-10/h3-6,8,11H,1-2H3.
What are the key properties of 2-(4-fluorophenyl)sulfanyl-3-methylbutanenitrile?
2-(4-fluorophenyl)sulfanyl-3-methylbutanenitrile has a molecular weight of 209.29 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-3-methylbutanenitrile is sourced from PubChem (CID 66243820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).