5-(2,5-difluorophenyl)sulfanylpentanenitrile

C11H11F2NS — CID 60665590

IUPAC5-(2,5-difluorophenyl)sulfanylpentanenitrile
SMILESN#CCCCCSc1cc(F)ccc1F
InChIInChI=1S/C11H11F2NS/c12-9-4-5-10(13)11(8-9)15-7-3-1-2-6-14/h4-5,8H,1-3,7H2
InChIKeyVVUBPCDLCDMGIC-UHFFFAOYSA-N
MW227.28 g/mol
LogP3.75
Rot. Bonds5

About 5-(2,5-difluorophenyl)sulfanylpentanenitrile

5-(2,5-difluorophenyl)sulfanylpentanenitrile (PubChem CID 60665590) has the molecular formula C11H11F2NS and a molecular weight of 227.28 g/mol. Its IUPAC name is 5-(2,5-difluorophenyl)sulfanylpentanenitrile.

Molecular Properties

Compound Name5-(2,5-difluorophenyl)sulfanylpentanenitrile
PubChem CID60665590
Molecular FormulaC11H11F2NS
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name5-(2,5-difluorophenyl)sulfanylpentanenitrile
SMILESN#CCCCCSc1cc(F)ccc1F
InChIInChI=1S/C11H11F2NS/c12-9-4-5-10(13)11(8-9)15-7-3-1-2-6-14/h4-5,8H,1-3,7H2
InChIKeyVVUBPCDLCDMGIC-UHFFFAOYSA-N
XLogP3.75
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 53.75
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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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-difluorophenyl)sulfanylpentanenitrile?
The IUPAC name of 5-(2,5-difluorophenyl)sulfanylpentanenitrile (CID 60665590) is 5-(2,5-difluorophenyl)sulfanylpentanenitrile.
What is the SMILES notation for 5-(2,5-difluorophenyl)sulfanylpentanenitrile?
The canonical SMILES for 5-(2,5-difluorophenyl)sulfanylpentanenitrile is N#CCCCCSc1cc(F)ccc1F.
What is the InChIKey of 5-(2,5-difluorophenyl)sulfanylpentanenitrile?
The InChIKey is VVUBPCDLCDMGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NS/c12-9-4-5-10(13)11(8-9)15-7-3-1-2-6-14/h4-5,8H,1-3,7H2.
What are the key properties of 5-(2,5-difluorophenyl)sulfanylpentanenitrile?
5-(2,5-difluorophenyl)sulfanylpentanenitrile has a molecular weight of 227.28 g/mol, XLogP of 3.75, 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)sulfanylpentanenitrile is sourced from PubChem (CID 60665590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).