2-[3-(3-fluoropropylsulfanyl)phenyl]acetonitrile

C11H12FNS — CID 84677111

IUPAC2-[3-(3-fluoropropylsulfanyl)phenyl]acetonitrile
SMILESN#CCc1cccc(SCCCF)c1
InChIInChI=1S/C11H12FNS/c12-6-2-8-14-11-4-1-3-10(9-11)5-7-13/h1,3-4,9H,2,5-6,8H2
InChIKeyIWNLCWNWUKXYPG-UHFFFAOYSA-N
MW209.29 g/mol
LogP3.20
Rot. Bonds5

About 2-[3-(3-fluoropropylsulfanyl)phenyl]acetonitrile

2-[3-(3-fluoropropylsulfanyl)phenyl]acetonitrile (PubChem CID 84677111) has the molecular formula C11H12FNS and a molecular weight of 209.29 g/mol. Its IUPAC name is 2-[3-(3-fluoropropylsulfanyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(3-fluoropropylsulfanyl)phenyl]acetonitrile
PubChem CID84677111
Molecular FormulaC11H12FNS
Molecular Weight209.29 g/mol
Exact Mass209.07
IUPAC Name2-[3-(3-fluoropropylsulfanyl)phenyl]acetonitrile
SMILESN#CCc1cccc(SCCCF)c1
InChIInChI=1S/C11H12FNS/c12-6-2-8-14-11-4-1-3-10(9-11)5-7-13/h1,3-4,9H,2,5-6,8H2
InChIKeyIWNLCWNWUKXYPG-UHFFFAOYSA-N
XLogP3.20
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 53.20
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

2-[3-(2-fluoropropylsulfanyl)phenyl]acetonitrile
CID 84677109
4-[3-(methylaminomethyl)phenyl]sulfanylbutanenitrile
CID 66356239
2-[3-(1-fluoroethyl)phenyl]acetonitrile
CID 84764629
1-[3-(3-fluoropropylsulfanyl)phenyl]ethanone
CID 81114648
2-[3-(aminomethyl)phenyl]acetonitrile;hydrochloride
CID 162394423
2-(3-iodophenyl)acetonitrile
CID 2759368
[3-(cyanomethyl)phenyl]-trifluoroboranuide
CID 53397201
2-(3-trimethylsilylphenyl)acetonitrile
CID 18547281
3-amino-3-[3-(cyanomethyl)phenyl]propanenitrile
CID 55272972
3-hydroxy-3-[3-(3-phenylpropylsulfanyl)phenyl]propanenitrile
CID 67130373
4-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile
CID 64662549
N-[[3-(2-fluoroethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 80694834

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-fluoropropylsulfanyl)phenyl]acetonitrile?
The IUPAC name of 2-[3-(3-fluoropropylsulfanyl)phenyl]acetonitrile (CID 84677111) is 2-[3-(3-fluoropropylsulfanyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[3-(3-fluoropropylsulfanyl)phenyl]acetonitrile?
The canonical SMILES for 2-[3-(3-fluoropropylsulfanyl)phenyl]acetonitrile is N#CCc1cccc(SCCCF)c1.
What is the InChIKey of 2-[3-(3-fluoropropylsulfanyl)phenyl]acetonitrile?
The InChIKey is IWNLCWNWUKXYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNS/c12-6-2-8-14-11-4-1-3-10(9-11)5-7-13/h1,3-4,9H,2,5-6,8H2.
What are the key properties of 2-[3-(3-fluoropropylsulfanyl)phenyl]acetonitrile?
2-[3-(3-fluoropropylsulfanyl)phenyl]acetonitrile has a molecular weight of 209.29 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-fluoropropylsulfanyl)phenyl]acetonitrile is sourced from PubChem (CID 84677111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).