3-(4-fluorophenyl)sulfanylpropanenitrile

C9H8FNS — CID 2530243

IUPAC3-(4-fluorophenyl)sulfanylpropanenitrile
SMILESN#CCCSc1ccc(F)cc1
InChIInChI=1S/C9H8FNS/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5H,1,7H2
InChIKeyGDUSAWSKPTUNPD-UHFFFAOYSA-N
MW181.24 g/mol
LogP2.83
Rot. Bonds3

About 3-(4-fluorophenyl)sulfanylpropanenitrile

3-(4-fluorophenyl)sulfanylpropanenitrile (PubChem CID 2530243) has the molecular formula C9H8FNS and a molecular weight of 181.24 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfanylpropanenitrile.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfanylpropanenitrile
PubChem CID2530243
Molecular FormulaC9H8FNS
Molecular Weight181.24 g/mol
Exact Mass181.04
IUPAC Name3-(4-fluorophenyl)sulfanylpropanenitrile
SMILESN#CCCSc1ccc(F)cc1
InChIInChI=1S/C9H8FNS/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5H,1,7H2
InChIKeyGDUSAWSKPTUNPD-UHFFFAOYSA-N
XLogP2.83
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 52.83
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

Phenyl Vinyl Sulfide
CID 74572
(Ethylthio)benzene
CID 12144
(Phenylthio)acetonitrile
CID 78891
Phenyl propyl sulfide
CID 13407
3-(Phenylsulphonyl)propiononitrile
CID 82413
(4-Fluorophenylthio)acetonitrile
CID 581375
S-Allylthiobenzene
CID 79180
Benzene, (butylthio)-
CID 136905
2-(4-Fluorobenzenesulfonyl)acetonitrile
CID 565732
[(2-Fluorophenyl)sulfonyl]acetonitrile
CID 594343
3-[(4-Fluorophenyl)sulfonyl]propanenitrile
CID 4739600
((1-Methylethyl)thio)benzene
CID 76397

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfanylpropanenitrile?
The IUPAC name of 3-(4-fluorophenyl)sulfanylpropanenitrile (CID 2530243) is 3-(4-fluorophenyl)sulfanylpropanenitrile.
What is the SMILES notation for 3-(4-fluorophenyl)sulfanylpropanenitrile?
The canonical SMILES for 3-(4-fluorophenyl)sulfanylpropanenitrile is N#CCCSc1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)sulfanylpropanenitrile?
The InChIKey is GDUSAWSKPTUNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNS/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5H,1,7H2.
What are the key properties of 3-(4-fluorophenyl)sulfanylpropanenitrile?
3-(4-fluorophenyl)sulfanylpropanenitrile has a molecular weight of 181.24 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfanylpropanenitrile is sourced from PubChem (CID 2530243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).