3,6-difluoro-4-methoxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile

C15H8F2N2OS — CID 139615522

IUPAC3,6-difluoro-4-methoxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile
SMILESCOc1c(F)c(C#N)c(C#N)c(F)c1Sc1ccccc1
InChIInChI=1S/C15H8F2N2OS/c1-20-14-12(16)10(7-18)11(8-19)13(17)15(14)21-9-5-3-2-4-6-9/h2-6H,1H3
InChIKeyPXCIEMCVHGKRHQ-UHFFFAOYSA-N
MW302.31 g/mol
LogP3.87
Rot. Bonds3

About 3,6-difluoro-4-methoxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile

3,6-difluoro-4-methoxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile (PubChem CID 139615522) has the molecular formula C15H8F2N2OS and a molecular weight of 302.31 g/mol. Its IUPAC name is 3,6-difluoro-4-methoxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,6-difluoro-4-methoxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile
PubChem CID139615522
Molecular FormulaC15H8F2N2OS
Molecular Weight302.31 g/mol
Exact Mass302.03
IUPAC Name3,6-difluoro-4-methoxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile
SMILESCOc1c(F)c(C#N)c(C#N)c(F)c1Sc1ccccc1
InChIInChI=1S/C15H8F2N2OS/c1-20-14-12(16)10(7-18)11(8-19)13(17)15(14)21-9-5-3-2-4-6-9/h2-6H,1H3
InChIKeyPXCIEMCVHGKRHQ-UHFFFAOYSA-N
XLogP3.87
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-difluoro-4-methoxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile?
The IUPAC name of 3,6-difluoro-4-methoxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile (CID 139615522) is 3,6-difluoro-4-methoxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,6-difluoro-4-methoxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 3,6-difluoro-4-methoxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile is COc1c(F)c(C#N)c(C#N)c(F)c1Sc1ccccc1.
What is the InChIKey of 3,6-difluoro-4-methoxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile?
The InChIKey is PXCIEMCVHGKRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F2N2OS/c1-20-14-12(16)10(7-18)11(8-19)13(17)15(14)21-9-5-3-2-4-6-9/h2-6H,1H3.
What are the key properties of 3,6-difluoro-4-methoxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile?
3,6-difluoro-4-methoxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile has a molecular weight of 302.31 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-difluoro-4-methoxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 139615522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).