1,4,6,9-tetrafluorothianthrene-2,3,7,8-tetracarbonitrile

C16F4N4S2 — CID 11610768

IUPAC1,4,6,9-tetrafluorothianthrene-2,3,7,8-tetracarbonitrile
SMILESN#Cc1c(F)c2c(c(F)c1C#N)Sc1c(F)c(C#N)c(C#N)c(F)c1S2
InChIInChI=1S/C16F4N4S2/c17-9-5(1-21)6(2-22)10(18)14-13(9)25-15-11(19)7(3-23)8(4-24)12(20)16(15)26-14
InChIKeySDAHODWZMLJVAI-UHFFFAOYSA-N
MW388.33 g/mol
LogP4.35
Rot. Bonds

About 1,4,6,9-tetrafluorothianthrene-2,3,7,8-tetracarbonitrile

1,4,6,9-tetrafluorothianthrene-2,3,7,8-tetracarbonitrile (PubChem CID 11610768) has the molecular formula C16F4N4S2 and a molecular weight of 388.33 g/mol. Its IUPAC name is 1,4,6,9-tetrafluorothianthrene-2,3,7,8-tetracarbonitrile.

Molecular Properties

Compound Name1,4,6,9-tetrafluorothianthrene-2,3,7,8-tetracarbonitrile
PubChem CID11610768
Molecular FormulaC16F4N4S2
Molecular Weight388.33 g/mol
Exact Mass387.95
IUPAC Name1,4,6,9-tetrafluorothianthrene-2,3,7,8-tetracarbonitrile
SMILESN#Cc1c(F)c2c(c(F)c1C#N)Sc1c(F)c(C#N)c(C#N)c(F)c1S2
InChIInChI=1S/C16F4N4S2/c17-9-5(1-21)6(2-22)10(18)14-13(9)25-15-11(19)7(3-23)8(4-24)12(20)16(15)26-14
InChIKeySDAHODWZMLJVAI-UHFFFAOYSA-N
XLogP4.35
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,4,6-trifluorobenzene-1,3,5-tricarbonitrile
CID 12745042
2,3,5,6-tetrafluorobenzene-1,4-dicarbonitrile;2,4,5,6-tetrafluorobenzene-1,3-dicarbonitrile
CID 87620295
3-[4-(2,3-dicyano-4,5,6-trifluorophenoxy)-2,3,5,6-tetrafluorophenoxy]-4,5,6-trifluorobenzene-1,2-dicarbonitrile
CID 142705147
3,5-difluoro-4,6-bis(1,1,2,2,2-pentafluoroethyl)benzene-1,2-dicarbonitrile
CID 139951157
3,6-difluoro-4,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene-1,2-dicarbonitrile
CID 11420635
3,5-difluoro-2,4,6-tris(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 102071858
2,4-difluoro-6-methylbenzene-1,3,5-tricarbonitrile
CID 167515087
4-(dimethylamino)-3,5,6-trifluorobenzene-1,2-dicarbonitrile
CID 14721249
2-chloro-3,4,5,6-tetrafluorobenzonitrile
CID 25067355
6,7,16,17,26,27-hexafluoro-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-5,8,15,18,25,28-hexacarbonitrile
CID 166870582
2-[2-(1-cyanoethylidene)-4,8-difluoro-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanenitrile
CID 88895703
3-chloro-2,4,5,6-tetrafluorobenzonitrile
CID 11615422

Frequently Asked Questions

What is the IUPAC name of 1,4,6,9-tetrafluorothianthrene-2,3,7,8-tetracarbonitrile?
The IUPAC name of 1,4,6,9-tetrafluorothianthrene-2,3,7,8-tetracarbonitrile (CID 11610768) is 1,4,6,9-tetrafluorothianthrene-2,3,7,8-tetracarbonitrile.
What is the SMILES notation for 1,4,6,9-tetrafluorothianthrene-2,3,7,8-tetracarbonitrile?
The canonical SMILES for 1,4,6,9-tetrafluorothianthrene-2,3,7,8-tetracarbonitrile is N#Cc1c(F)c2c(c(F)c1C#N)Sc1c(F)c(C#N)c(C#N)c(F)c1S2.
What is the InChIKey of 1,4,6,9-tetrafluorothianthrene-2,3,7,8-tetracarbonitrile?
The InChIKey is SDAHODWZMLJVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16F4N4S2/c17-9-5(1-21)6(2-22)10(18)14-13(9)25-15-11(19)7(3-23)8(4-24)12(20)16(15)26-14.
What are the key properties of 1,4,6,9-tetrafluorothianthrene-2,3,7,8-tetracarbonitrile?
1,4,6,9-tetrafluorothianthrene-2,3,7,8-tetracarbonitrile has a molecular weight of 388.33 g/mol, XLogP of 4.35, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,6,9-tetrafluorothianthrene-2,3,7,8-tetracarbonitrile is sourced from PubChem (CID 11610768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).