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

C13H7Cl2NO2S — CID 902187

IUPAC6-(3,4-dichlorophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile
SMILESCSc1cc(-c2ccc(Cl)c(Cl)c2)oc(=O)c1C#N
InChIInChI=1S/C13H7Cl2NO2S/c1-19-12-5-11(18-13(17)8(12)6-16)7-2-3-9(14)10(15)4-7/h2-5H,1H3
InChIKeyQQPNXBFLCQOIRX-UHFFFAOYSA-N
MW312.18 g/mol
LogP4.21
Rot. Bonds2

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

6-(3,4-dichlorophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile (PubChem CID 902187) has the molecular formula C13H7Cl2NO2S and a molecular weight of 312.18 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile
PubChem CID902187
Molecular FormulaC13H7Cl2NO2S
Molecular Weight312.18 g/mol
Exact Mass310.96
IUPAC Name6-(3,4-dichlorophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile
SMILESCSc1cc(-c2ccc(Cl)c(Cl)c2)oc(=O)c1C#N
InChIInChI=1S/C13H7Cl2NO2S/c1-19-12-5-11(18-13(17)8(12)6-16)7-2-3-9(14)10(15)4-7/h2-5H,1H3
InChIKeyQQPNXBFLCQOIRX-UHFFFAOYSA-N
XLogP4.21
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.18
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile?
The IUPAC name of 6-(3,4-dichlorophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile (CID 902187) is 6-(3,4-dichlorophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile?
The canonical SMILES for 6-(3,4-dichlorophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile is CSc1cc(-c2ccc(Cl)c(Cl)c2)oc(=O)c1C#N.
What is the InChIKey of 6-(3,4-dichlorophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile?
The InChIKey is QQPNXBFLCQOIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2NO2S/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-dichlorophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile?
6-(3,4-dichlorophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile has a molecular weight of 312.18 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile is sourced from PubChem (CID 902187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).