6-(3,4-difluorophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile

C13H7F2NO2S — CID 15514782

IUPAC6-(3,4-difluorophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile
SMILESCSc1cc(-c2ccc(F)c(F)c2)oc(=O)c1C#N
InChIInChI=1S/C13H7F2NO2S/c1-19-12-5-11(18-13(17)8(12)6-16)7-2-3-9(14)10(15)4-7/h2-5H,1H3
InChIKeyWQEPNMVRZWLGJM-UHFFFAOYSA-N
MW279.27 g/mol
LogP3.18
Rot. Bonds2

About 6-(3,4-difluorophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile

6-(3,4-difluorophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile (PubChem CID 15514782) has the molecular formula C13H7F2NO2S and a molecular weight of 279.27 g/mol. Its IUPAC name is 6-(3,4-difluorophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile.

Molecular Properties

Compound Name6-(3,4-difluorophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile
PubChem CID15514782
Molecular FormulaC13H7F2NO2S
Molecular Weight279.27 g/mol
Exact Mass279.02
IUPAC Name6-(3,4-difluorophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile
SMILESCSc1cc(-c2ccc(F)c(F)c2)oc(=O)c1C#N
InChIInChI=1S/C13H7F2NO2S/c1-19-12-5-11(18-13(17)8(12)6-16)7-2-3-9(14)10(15)4-7/h2-5H,1H3
InChIKeyWQEPNMVRZWLGJM-UHFFFAOYSA-N
XLogP3.18
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-difluorophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile?
The IUPAC name of 6-(3,4-difluorophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile (CID 15514782) is 6-(3,4-difluorophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile.
What is the SMILES notation for 6-(3,4-difluorophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile?
The canonical SMILES for 6-(3,4-difluorophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile is CSc1cc(-c2ccc(F)c(F)c2)oc(=O)c1C#N.
What is the InChIKey of 6-(3,4-difluorophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile?
The InChIKey is WQEPNMVRZWLGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F2NO2S/c1-19-12-5-11(18-13(17)8(12)6-16)7-2-3-9(14)10(15)4-7/h2-5H,1H3.
What are the key properties of 6-(3,4-difluorophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile?
6-(3,4-difluorophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile has a molecular weight of 279.27 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-difluorophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile is sourced from PubChem (CID 15514782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).