2-[(3,4-difluorophenyl)methylsulfanylmethyl]benzonitrile

C15H11F2NS — CID 78816767

IUPAC2-[(3,4-difluorophenyl)methylsulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSCc1ccc(F)c(F)c1
InChIInChI=1S/C15H11F2NS/c16-14-6-5-11(7-15(14)17)9-19-10-13-4-2-1-3-12(13)8-18/h1-7H,9-10H2
InChIKeyMKDQCPPZJFPQBR-UHFFFAOYSA-N
MW275.32 g/mol
LogP4.27
Rot. Bonds4

About 2-[(3,4-difluorophenyl)methylsulfanylmethyl]benzonitrile

2-[(3,4-difluorophenyl)methylsulfanylmethyl]benzonitrile (PubChem CID 78816767) has the molecular formula C15H11F2NS and a molecular weight of 275.32 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methylsulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methylsulfanylmethyl]benzonitrile
PubChem CID78816767
Molecular FormulaC15H11F2NS
Molecular Weight275.32 g/mol
Exact Mass275.06
IUPAC Name2-[(3,4-difluorophenyl)methylsulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSCc1ccc(F)c(F)c1
InChIInChI=1S/C15H11F2NS/c16-14-6-5-11(7-15(14)17)9-19-10-13-4-2-1-3-12(13)8-18/h1-7H,9-10H2
InChIKeyMKDQCPPZJFPQBR-UHFFFAOYSA-N
XLogP4.27
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 ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methylsulfanylmethyl]benzonitrile?
The IUPAC name of 2-[(3,4-difluorophenyl)methylsulfanylmethyl]benzonitrile (CID 78816767) is 2-[(3,4-difluorophenyl)methylsulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methylsulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[(3,4-difluorophenyl)methylsulfanylmethyl]benzonitrile is N#Cc1ccccc1CSCc1ccc(F)c(F)c1.
What is the InChIKey of 2-[(3,4-difluorophenyl)methylsulfanylmethyl]benzonitrile?
The InChIKey is MKDQCPPZJFPQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NS/c16-14-6-5-11(7-15(14)17)9-19-10-13-4-2-1-3-12(13)8-18/h1-7H,9-10H2.
What are the key properties of 2-[(3,4-difluorophenyl)methylsulfanylmethyl]benzonitrile?
2-[(3,4-difluorophenyl)methylsulfanylmethyl]benzonitrile has a molecular weight of 275.32 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methylsulfanylmethyl]benzonitrile is sourced from PubChem (CID 78816767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).