3,5-difluoro-4-pentylsulfanylbenzonitrile

C12H13F2NS — CID 107749305

IUPAC3,5-difluoro-4-pentylsulfanylbenzonitrile
SMILESCCCCCSc1c(F)cc(C#N)cc1F
InChIInChI=1S/C12H13F2NS/c1-2-3-4-5-16-12-10(13)6-9(8-15)7-11(12)14/h6-7H,2-5H2,1H3
InChIKeyJSYOVPBIXCZSRI-UHFFFAOYSA-N
MW241.31 g/mol
LogP4.12
Rot. Bonds5

About 3,5-difluoro-4-pentylsulfanylbenzonitrile

3,5-difluoro-4-pentylsulfanylbenzonitrile (PubChem CID 107749305) has the molecular formula C12H13F2NS and a molecular weight of 241.31 g/mol. Its IUPAC name is 3,5-difluoro-4-pentylsulfanylbenzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-pentylsulfanylbenzonitrile
PubChem CID107749305
Molecular FormulaC12H13F2NS
Molecular Weight241.31 g/mol
Exact Mass241.07
IUPAC Name3,5-difluoro-4-pentylsulfanylbenzonitrile
SMILESCCCCCSc1c(F)cc(C#N)cc1F
InChIInChI=1S/C12H13F2NS/c1-2-3-4-5-16-12-10(13)6-9(8-15)7-11(12)14/h6-7H,2-5H2,1H3
InChIKeyJSYOVPBIXCZSRI-UHFFFAOYSA-N
XLogP4.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 54.12
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

3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)benzonitrile
CID 81283216
2-butylsulfanyl-1,3,5-trifluorobenzene
CID 142501810
4-tert-butylsulfanyl-3,5-difluorobenzonitrile
CID 81283930
3-dodecylsulfanyl-1,2,4,5-tetrafluorobenzene
CID 58436006
tetrakis(4-butylsulfanyl-3,5-difluorophenyl)boranuide
CID 59545105
3,4,6-trifluoro-5-octylsulfanylbenzene-1,2-dicarbonitrile
CID 135071452
4-(dibutylamino)-3,5-difluorobenzonitrile
CID 81282963
[4-[2-(4-butylsulfanylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate;ethane
CID 145339495
4,5-bis(hexadecylsulfanyl)benzene-1,2-dicarbonitrile
CID 101039808
4,5-bis(heptylsulfanyl)benzene-1,2-dicarbonitrile
CID 50901663
3-fluoro-4-methyl-5-(pentylamino)benzonitrile
CID 43728241
5-methyl-1,2,3-tris(tetradecylsulfanyl)benzene
CID 91804113

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-pentylsulfanylbenzonitrile?
The IUPAC name of 3,5-difluoro-4-pentylsulfanylbenzonitrile (CID 107749305) is 3,5-difluoro-4-pentylsulfanylbenzonitrile.
What is the SMILES notation for 3,5-difluoro-4-pentylsulfanylbenzonitrile?
The canonical SMILES for 3,5-difluoro-4-pentylsulfanylbenzonitrile is CCCCCSc1c(F)cc(C#N)cc1F.
What is the InChIKey of 3,5-difluoro-4-pentylsulfanylbenzonitrile?
The InChIKey is JSYOVPBIXCZSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NS/c1-2-3-4-5-16-12-10(13)6-9(8-15)7-11(12)14/h6-7H,2-5H2,1H3.
What are the key properties of 3,5-difluoro-4-pentylsulfanylbenzonitrile?
3,5-difluoro-4-pentylsulfanylbenzonitrile has a molecular weight of 241.31 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-pentylsulfanylbenzonitrile is sourced from PubChem (CID 107749305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).