5-(2,5-difluorophenyl)sulfanyl-2,2-dimethylpentanenitrile

C13H15F2NS — CID 65257227

IUPAC5-(2,5-difluorophenyl)sulfanyl-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCSc1cc(F)ccc1F
InChIInChI=1S/C13H15F2NS/c1-13(2,9-16)6-3-7-17-12-8-10(14)4-5-11(12)15/h4-5,8H,3,6-7H2,1-2H3
InChIKeyGLWAHSSUCMXXHG-UHFFFAOYSA-N
MW255.33 g/mol
LogP4.39
Rot. Bonds5

About 5-(2,5-difluorophenyl)sulfanyl-2,2-dimethylpentanenitrile

5-(2,5-difluorophenyl)sulfanyl-2,2-dimethylpentanenitrile (PubChem CID 65257227) has the molecular formula C13H15F2NS and a molecular weight of 255.33 g/mol. Its IUPAC name is 5-(2,5-difluorophenyl)sulfanyl-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(2,5-difluorophenyl)sulfanyl-2,2-dimethylpentanenitrile
PubChem CID65257227
Molecular FormulaC13H15F2NS
Molecular Weight255.33 g/mol
Exact Mass255.09
IUPAC Name5-(2,5-difluorophenyl)sulfanyl-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCSc1cc(F)ccc1F
InChIInChI=1S/C13H15F2NS/c1-13(2,9-16)6-3-7-17-12-8-10(14)4-5-11(12)15/h4-5,8H,3,6-7H2,1-2H3
InChIKeyGLWAHSSUCMXXHG-UHFFFAOYSA-N
XLogP4.39
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.33
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanenitrile
CID 106805243
5-(2,5-difluorophenyl)sulfanylpentanenitrile
CID 60665590
6-(3,4-difluorophenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712606
6-(2,5-dichlorophenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712573
4-(2,5-difluorophenyl)sulfanylbutan-1-amine
CID 43530759
5-(2,5-difluorophenyl)sulfanyl-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063344
5-(2,4-difluorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile
CID 106805046
3-(aminomethyl)-6-(2,5-difluorophenyl)sulfanylhexan-3-ol
CID 106811633
5-(2,5-difluorophenyl)sulfanylpentan-1-ol
CID 62226939
4-(3,4-difluorophenyl)sulfanyl-2,2-dimethylbutanenitrile
CID 65176383
5-(2,4-difluorophenyl)sulfinyl-2,2-dimethylpentanenitrile
CID 65262989
4-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylbutanenitrile
CID 65253182

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-difluorophenyl)sulfanyl-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(2,5-difluorophenyl)sulfanyl-2,2-dimethylpentanenitrile (CID 65257227) is 5-(2,5-difluorophenyl)sulfanyl-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(2,5-difluorophenyl)sulfanyl-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(2,5-difluorophenyl)sulfanyl-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCSc1cc(F)ccc1F.
What is the InChIKey of 5-(2,5-difluorophenyl)sulfanyl-2,2-dimethylpentanenitrile?
The InChIKey is GLWAHSSUCMXXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NS/c1-13(2,9-16)6-3-7-17-12-8-10(14)4-5-11(12)15/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 5-(2,5-difluorophenyl)sulfanyl-2,2-dimethylpentanenitrile?
5-(2,5-difluorophenyl)sulfanyl-2,2-dimethylpentanenitrile has a molecular weight of 255.33 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-difluorophenyl)sulfanyl-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65257227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).