2-(3-fluoropropylsulfanyl)benzonitrile

C10H10FNS — CID 84666264

IUPAC2-(3-fluoropropylsulfanyl)benzonitrile
SMILESN#Cc1ccccc1SCCCF
InChIInChI=1S/C10H10FNS/c11-6-3-7-13-10-5-2-1-4-9(10)8-12/h1-2,4-5H,3,6-7H2
InChIKeyKEJQARDUYJUABH-UHFFFAOYSA-N
MW195.26 g/mol
LogP3.01
Rot. Bonds4

About 2-(3-fluoropropylsulfanyl)benzonitrile

2-(3-fluoropropylsulfanyl)benzonitrile (PubChem CID 84666264) has the molecular formula C10H10FNS and a molecular weight of 195.26 g/mol. Its IUPAC name is 2-(3-fluoropropylsulfanyl)benzonitrile.

Molecular Properties

Compound Name2-(3-fluoropropylsulfanyl)benzonitrile
PubChem CID84666264
Molecular FormulaC10H10FNS
Molecular Weight195.26 g/mol
Exact Mass195.05
IUPAC Name2-(3-fluoropropylsulfanyl)benzonitrile
SMILESN#Cc1ccccc1SCCCF
InChIInChI=1S/C10H10FNS/c11-6-3-7-13-10-5-2-1-4-9(10)8-12/h1-2,4-5H,3,6-7H2
InChIKeyKEJQARDUYJUABH-UHFFFAOYSA-N
XLogP3.01
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 53.01
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 2-(3-fluoropropylsulfanyl)benzonitrile?
The IUPAC name of 2-(3-fluoropropylsulfanyl)benzonitrile (CID 84666264) is 2-(3-fluoropropylsulfanyl)benzonitrile.
What is the SMILES notation for 2-(3-fluoropropylsulfanyl)benzonitrile?
The canonical SMILES for 2-(3-fluoropropylsulfanyl)benzonitrile is N#Cc1ccccc1SCCCF.
What is the InChIKey of 2-(3-fluoropropylsulfanyl)benzonitrile?
The InChIKey is KEJQARDUYJUABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNS/c11-6-3-7-13-10-5-2-1-4-9(10)8-12/h1-2,4-5H,3,6-7H2.
What are the key properties of 2-(3-fluoropropylsulfanyl)benzonitrile?
2-(3-fluoropropylsulfanyl)benzonitrile has a molecular weight of 195.26 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropropylsulfanyl)benzonitrile is sourced from PubChem (CID 84666264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).