3,7-dichlorophenoxathiine-2,8-dicarbonitrile

C14H4Cl2N2OS — CID 19906669

IUPAC3,7-dichlorophenoxathiine-2,8-dicarbonitrile
SMILESN#Cc1cc2c(cc1Cl)Oc1cc(Cl)c(C#N)cc1S2
InChIInChI=1S/C14H4Cl2N2OS/c15-9-3-11-13(1-7(9)5-17)20-14-2-8(6-18)10(16)4-12(14)19-11/h1-4H
InChIKeyFIRCJLDMHVTOBP-UHFFFAOYSA-N
MW319.17 g/mol
LogP4.99
Rot. Bonds

About 3,7-dichlorophenoxathiine-2,8-dicarbonitrile

3,7-dichlorophenoxathiine-2,8-dicarbonitrile (PubChem CID 19906669) has the molecular formula C14H4Cl2N2OS and a molecular weight of 319.17 g/mol. Its IUPAC name is 3,7-dichlorophenoxathiine-2,8-dicarbonitrile.

Molecular Properties

Compound Name3,7-dichlorophenoxathiine-2,8-dicarbonitrile
PubChem CID19906669
Molecular FormulaC14H4Cl2N2OS
Molecular Weight319.17 g/mol
Exact Mass317.94
IUPAC Name3,7-dichlorophenoxathiine-2,8-dicarbonitrile
SMILESN#Cc1cc2c(cc1Cl)Oc1cc(Cl)c(C#N)cc1S2
InChIInChI=1S/C14H4Cl2N2OS/c15-9-3-11-13(1-7(9)5-17)20-14-2-8(6-18)10(16)4-12(14)19-11/h1-4H
InChIKeyFIRCJLDMHVTOBP-UHFFFAOYSA-N
XLogP4.99
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,7-dichlorophenoxathiine-2,8-dicarbonitrile?
The IUPAC name of 3,7-dichlorophenoxathiine-2,8-dicarbonitrile (CID 19906669) is 3,7-dichlorophenoxathiine-2,8-dicarbonitrile.
What is the SMILES notation for 3,7-dichlorophenoxathiine-2,8-dicarbonitrile?
The canonical SMILES for 3,7-dichlorophenoxathiine-2,8-dicarbonitrile is N#Cc1cc2c(cc1Cl)Oc1cc(Cl)c(C#N)cc1S2.
What is the InChIKey of 3,7-dichlorophenoxathiine-2,8-dicarbonitrile?
The InChIKey is FIRCJLDMHVTOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4Cl2N2OS/c15-9-3-11-13(1-7(9)5-17)20-14-2-8(6-18)10(16)4-12(14)19-11/h1-4H.
What are the key properties of 3,7-dichlorophenoxathiine-2,8-dicarbonitrile?
3,7-dichlorophenoxathiine-2,8-dicarbonitrile has a molecular weight of 319.17 g/mol, XLogP of 4.99, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dichlorophenoxathiine-2,8-dicarbonitrile is sourced from PubChem (CID 19906669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).