5-benzylsulfanyl-2-(2-phenylphenoxy)benzonitrile

C26H19NOS — CID 59436527

IUPAC5-benzylsulfanyl-2-(2-phenylphenoxy)benzonitrile
SMILESN#Cc1cc(SCc2ccccc2)ccc1Oc1ccccc1-c1ccccc1
InChIInChI=1S/C26H19NOS/c27-18-22-17-23(29-19-20-9-3-1-4-10-20)15-16-25(22)28-26-14-8-7-13-24(26)21-11-5-2-6-12-21/h1-17H,19H2
InChIKeyLOFBRENWDZHREW-UHFFFAOYSA-N
MW393.51 g/mol
LogP7.31
Rot. Bonds6

About 5-benzylsulfanyl-2-(2-phenylphenoxy)benzonitrile

5-benzylsulfanyl-2-(2-phenylphenoxy)benzonitrile (PubChem CID 59436527) has the molecular formula C26H19NOS and a molecular weight of 393.51 g/mol. Its IUPAC name is 5-benzylsulfanyl-2-(2-phenylphenoxy)benzonitrile.

Molecular Properties

Compound Name5-benzylsulfanyl-2-(2-phenylphenoxy)benzonitrile
PubChem CID59436527
Molecular FormulaC26H19NOS
Molecular Weight393.51 g/mol
Exact Mass393.12
IUPAC Name5-benzylsulfanyl-2-(2-phenylphenoxy)benzonitrile
SMILESN#Cc1cc(SCc2ccccc2)ccc1Oc1ccccc1-c1ccccc1
InChIInChI=1S/C26H19NOS/c27-18-22-17-23(29-19-20-9-3-1-4-10-20)15-16-25(22)28-26-14-8-7-13-24(26)21-11-5-2-6-12-21/h1-17H,19H2
InChIKeyLOFBRENWDZHREW-UHFFFAOYSA-N
XLogP7.31
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-2-(2-phenylphenoxy)benzonitrile?
The IUPAC name of 5-benzylsulfanyl-2-(2-phenylphenoxy)benzonitrile (CID 59436527) is 5-benzylsulfanyl-2-(2-phenylphenoxy)benzonitrile.
What is the SMILES notation for 5-benzylsulfanyl-2-(2-phenylphenoxy)benzonitrile?
The canonical SMILES for 5-benzylsulfanyl-2-(2-phenylphenoxy)benzonitrile is N#Cc1cc(SCc2ccccc2)ccc1Oc1ccccc1-c1ccccc1.
What is the InChIKey of 5-benzylsulfanyl-2-(2-phenylphenoxy)benzonitrile?
The InChIKey is LOFBRENWDZHREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NOS/c27-18-22-17-23(29-19-20-9-3-1-4-10-20)15-16-25(22)28-26-14-8-7-13-24(26)21-11-5-2-6-12-21/h1-17H,19H2.
What are the key properties of 5-benzylsulfanyl-2-(2-phenylphenoxy)benzonitrile?
5-benzylsulfanyl-2-(2-phenylphenoxy)benzonitrile has a molecular weight of 393.51 g/mol, XLogP of 7.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-2-(2-phenylphenoxy)benzonitrile is sourced from PubChem (CID 59436527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).