4-benzylsulfanyl-3-(difluoromethyl)benzonitrile

C15H11F2NS — CID 139325537

IUPAC4-benzylsulfanyl-3-(difluoromethyl)benzonitrile
SMILESN#Cc1ccc(SCc2ccccc2)c(C(F)F)c1
InChIInChI=1S/C15H11F2NS/c16-15(17)13-8-12(9-18)6-7-14(13)19-10-11-4-2-1-3-5-11/h1-8,15H,10H2
InChIKeyXEOALVPUQCIUOL-UHFFFAOYSA-N
MW275.32 g/mol
LogP4.79
Rot. Bonds4

About 4-benzylsulfanyl-3-(difluoromethyl)benzonitrile

4-benzylsulfanyl-3-(difluoromethyl)benzonitrile (PubChem CID 139325537) has the molecular formula C15H11F2NS and a molecular weight of 275.32 g/mol. Its IUPAC name is 4-benzylsulfanyl-3-(difluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-benzylsulfanyl-3-(difluoromethyl)benzonitrile
PubChem CID139325537
Molecular FormulaC15H11F2NS
Molecular Weight275.32 g/mol
Exact Mass275.06
IUPAC Name4-benzylsulfanyl-3-(difluoromethyl)benzonitrile
SMILESN#Cc1ccc(SCc2ccccc2)c(C(F)F)c1
InChIInChI=1S/C15H11F2NS/c16-15(17)13-8-12(9-18)6-7-14(13)19-10-11-4-2-1-3-5-11/h1-8,15H,10H2
InChIKeyXEOALVPUQCIUOL-UHFFFAOYSA-N
XLogP4.79
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-3-(difluoromethyl)benzonitrile?
The IUPAC name of 4-benzylsulfanyl-3-(difluoromethyl)benzonitrile (CID 139325537) is 4-benzylsulfanyl-3-(difluoromethyl)benzonitrile.
What is the SMILES notation for 4-benzylsulfanyl-3-(difluoromethyl)benzonitrile?
The canonical SMILES for 4-benzylsulfanyl-3-(difluoromethyl)benzonitrile is N#Cc1ccc(SCc2ccccc2)c(C(F)F)c1.
What is the InChIKey of 4-benzylsulfanyl-3-(difluoromethyl)benzonitrile?
The InChIKey is XEOALVPUQCIUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NS/c16-15(17)13-8-12(9-18)6-7-14(13)19-10-11-4-2-1-3-5-11/h1-8,15H,10H2.
What are the key properties of 4-benzylsulfanyl-3-(difluoromethyl)benzonitrile?
4-benzylsulfanyl-3-(difluoromethyl)benzonitrile has a molecular weight of 275.32 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-3-(difluoromethyl)benzonitrile is sourced from PubChem (CID 139325537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).