4-tert-butylsulfanyl-3,6-difluoro-5-(2-methylphenoxy)benzene-1,2-dicarbonitrile

C19H16F2N2OS — CID 139615476

IUPAC4-tert-butylsulfanyl-3,6-difluoro-5-(2-methylphenoxy)benzene-1,2-dicarbonitrile
SMILESCc1ccccc1Oc1c(F)c(C#N)c(C#N)c(F)c1SC(C)(C)C
InChIInChI=1S/C19H16F2N2OS/c1-11-7-5-6-8-14(11)24-17-15(20)12(9-22)13(10-23)16(21)18(17)25-19(2,3)4/h5-8H,1-4H3
InChIKeyWICUJTDOXYOZCP-UHFFFAOYSA-N
MW358.41 g/mol
LogP5.70
Rot. Bonds3

About 4-tert-butylsulfanyl-3,6-difluoro-5-(2-methylphenoxy)benzene-1,2-dicarbonitrile

4-tert-butylsulfanyl-3,6-difluoro-5-(2-methylphenoxy)benzene-1,2-dicarbonitrile (PubChem CID 139615476) has the molecular formula C19H16F2N2OS and a molecular weight of 358.41 g/mol. Its IUPAC name is 4-tert-butylsulfanyl-3,6-difluoro-5-(2-methylphenoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-tert-butylsulfanyl-3,6-difluoro-5-(2-methylphenoxy)benzene-1,2-dicarbonitrile
PubChem CID139615476
Molecular FormulaC19H16F2N2OS
Molecular Weight358.41 g/mol
Exact Mass358.10
IUPAC Name4-tert-butylsulfanyl-3,6-difluoro-5-(2-methylphenoxy)benzene-1,2-dicarbonitrile
SMILESCc1ccccc1Oc1c(F)c(C#N)c(C#N)c(F)c1SC(C)(C)C
InChIInChI=1S/C19H16F2N2OS/c1-11-7-5-6-8-14(11)24-17-15(20)12(9-22)13(10-23)16(21)18(17)25-19(2,3)4/h5-8H,1-4H3
InChIKeyWICUJTDOXYOZCP-UHFFFAOYSA-N
XLogP5.70
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.41
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfanyl-3,6-difluoro-5-(2-methylphenoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-tert-butylsulfanyl-3,6-difluoro-5-(2-methylphenoxy)benzene-1,2-dicarbonitrile (CID 139615476) is 4-tert-butylsulfanyl-3,6-difluoro-5-(2-methylphenoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-tert-butylsulfanyl-3,6-difluoro-5-(2-methylphenoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-tert-butylsulfanyl-3,6-difluoro-5-(2-methylphenoxy)benzene-1,2-dicarbonitrile is Cc1ccccc1Oc1c(F)c(C#N)c(C#N)c(F)c1SC(C)(C)C.
What is the InChIKey of 4-tert-butylsulfanyl-3,6-difluoro-5-(2-methylphenoxy)benzene-1,2-dicarbonitrile?
The InChIKey is WICUJTDOXYOZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2OS/c1-11-7-5-6-8-14(11)24-17-15(20)12(9-22)13(10-23)16(21)18(17)25-19(2,3)4/h5-8H,1-4H3.
What are the key properties of 4-tert-butylsulfanyl-3,6-difluoro-5-(2-methylphenoxy)benzene-1,2-dicarbonitrile?
4-tert-butylsulfanyl-3,6-difluoro-5-(2-methylphenoxy)benzene-1,2-dicarbonitrile has a molecular weight of 358.41 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanyl-3,6-difluoro-5-(2-methylphenoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 139615476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).