2,3,7,8-tetrachlorophenoxathiine-1,4-dicarbonitrile

C14H2Cl4N2OS — CID 19906718

IUPAC2,3,7,8-tetrachlorophenoxathiine-1,4-dicarbonitrile
SMILESN#Cc1c(Cl)c(Cl)c(C#N)c2c1Oc1cc(Cl)c(Cl)cc1S2
InChIInChI=1S/C14H2Cl4N2OS/c15-7-1-9-10(2-8(7)16)22-14-6(4-20)12(18)11(17)5(3-19)13(14)21-9/h1-2H
InChIKeyFANWIBOJSXCLDQ-UHFFFAOYSA-N
MW388.06 g/mol
LogP6.30
Rot. Bonds

About 2,3,7,8-tetrachlorophenoxathiine-1,4-dicarbonitrile

2,3,7,8-tetrachlorophenoxathiine-1,4-dicarbonitrile (PubChem CID 19906718) has the molecular formula C14H2Cl4N2OS and a molecular weight of 388.06 g/mol. Its IUPAC name is 2,3,7,8-tetrachlorophenoxathiine-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,3,7,8-tetrachlorophenoxathiine-1,4-dicarbonitrile
PubChem CID19906718
Molecular FormulaC14H2Cl4N2OS
Molecular Weight388.06 g/mol
Exact Mass385.86
IUPAC Name2,3,7,8-tetrachlorophenoxathiine-1,4-dicarbonitrile
SMILESN#Cc1c(Cl)c(Cl)c(C#N)c2c1Oc1cc(Cl)c(Cl)cc1S2
InChIInChI=1S/C14H2Cl4N2OS/c15-7-1-9-10(2-8(7)16)22-14-6(4-20)12(18)11(17)5(3-19)13(14)21-9/h1-2H
InChIKeyFANWIBOJSXCLDQ-UHFFFAOYSA-N
XLogP6.30
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.06
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,3,7,8-Tetrachloro-4,6-dimethylphenoxathiine
CID 19906702

Frequently Asked Questions

What is the IUPAC name of 2,3,7,8-tetrachlorophenoxathiine-1,4-dicarbonitrile?
The IUPAC name of 2,3,7,8-tetrachlorophenoxathiine-1,4-dicarbonitrile (CID 19906718) is 2,3,7,8-tetrachlorophenoxathiine-1,4-dicarbonitrile.
What is the SMILES notation for 2,3,7,8-tetrachlorophenoxathiine-1,4-dicarbonitrile?
The canonical SMILES for 2,3,7,8-tetrachlorophenoxathiine-1,4-dicarbonitrile is N#Cc1c(Cl)c(Cl)c(C#N)c2c1Oc1cc(Cl)c(Cl)cc1S2.
What is the InChIKey of 2,3,7,8-tetrachlorophenoxathiine-1,4-dicarbonitrile?
The InChIKey is FANWIBOJSXCLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H2Cl4N2OS/c15-7-1-9-10(2-8(7)16)22-14-6(4-20)12(18)11(17)5(3-19)13(14)21-9/h1-2H.
What are the key properties of 2,3,7,8-tetrachlorophenoxathiine-1,4-dicarbonitrile?
2,3,7,8-tetrachlorophenoxathiine-1,4-dicarbonitrile has a molecular weight of 388.06 g/mol, XLogP of 6.30, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8-tetrachlorophenoxathiine-1,4-dicarbonitrile is sourced from PubChem (CID 19906718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).