4-[(4-fluorophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile

C15H9FN2S — CID 71452280

IUPAC4-[(4-fluorophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(SCc2ccc(F)cc2)cc1C#N
InChIInChI=1S/C15H9FN2S/c16-14-4-1-11(2-5-14)10-19-15-6-3-12(8-17)13(7-15)9-18/h1-7H,10H2
InChIKeyAFDHBPNJHIYBKV-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.86
Rot. Bonds3

About 4-[(4-fluorophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile

4-[(4-fluorophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile (PubChem CID 71452280) has the molecular formula C15H9FN2S and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile
PubChem CID71452280
Molecular FormulaC15H9FN2S
Molecular Weight268.32 g/mol
Exact Mass268.05
IUPAC Name4-[(4-fluorophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(SCc2ccc(F)cc2)cc1C#N
InChIInChI=1S/C15H9FN2S/c16-14-4-1-11(2-5-14)10-19-15-6-3-12(8-17)13(7-15)9-18/h1-7H,10H2
InChIKeyAFDHBPNJHIYBKV-UHFFFAOYSA-N
XLogP3.86
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Phenylthio)phthalonitrile
CID 371801
4-(Isopropylthio)-2-(trifluoromethyl)benzonitrile
CID 44157043
4-(Propylthio)-2-(trifluoromethyl)benzonitrile
CID 43138589
4-(Butylthio)-2-(trifluoromethyl)benzonitrile
CID 43615786
4-(Isopentylthio)-2-(trifluoromethyl)benzonitrile
CID 44564659
4-(o-Tolylthio)-2-(trifluoromethyl)benzonitrile
CID 44565202
4-Benzylsulfanylbenzene-1,2-dicarbonitrile
CID 11276756
4-Cyclohexylthio-benzonitrile
CID 58495647
3-(Phenylthio)phthalonitrile
CID 616716
4-(Mesitylthio)-2-(trifluoromethyl)benzonitrile
CID 44565205
4-(Tert-butylthio)-2-(trifluoromethyl)benzonitrile
CID 43138588
4-(2-Fluorophenylthio)-2-(trifluoromethyl)benzonitrile
CID 43320749

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[(4-fluorophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile (CID 71452280) is 4-[(4-fluorophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[(4-fluorophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[(4-fluorophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile is N#Cc1ccc(SCc2ccc(F)cc2)cc1C#N.
What is the InChIKey of 4-[(4-fluorophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile?
The InChIKey is AFDHBPNJHIYBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN2S/c16-14-4-1-11(2-5-14)10-19-15-6-3-12(8-17)13(7-15)9-18/h1-7H,10H2.
What are the key properties of 4-[(4-fluorophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile?
4-[(4-fluorophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile has a molecular weight of 268.32 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 71452280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).