2-[6-(dicyanomethylidene)-5,5-difluoro-2,3,3a,6a-tetrahydrocyclopenta[b]thiophen-4-ylidene]propanedinitrile

C13H6F2N4S — CID 171055614

IUPAC2-[6-(dicyanomethylidene)-5,5-difluoro-2,3,3a,6a-tetrahydrocyclopenta[b]thiophen-4-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C2CCSC2C(=C(C#N)C#N)C1(F)F
InChIInChI=1S/C13H6F2N4S/c14-13(15)10(7(3-16)4-17)9-1-2-20-12(9)11(13)8(5-18)6-19/h9,12H,1-2H2
InChIKeyZHDIXRNQAMPYFI-UHFFFAOYSA-N
MW288.28 g/mol
LogP2.44
Rot. Bonds

About 2-[6-(dicyanomethylidene)-5,5-difluoro-2,3,3a,6a-tetrahydrocyclopenta[b]thiophen-4-ylidene]propanedinitrile

2-[6-(dicyanomethylidene)-5,5-difluoro-2,3,3a,6a-tetrahydrocyclopenta[b]thiophen-4-ylidene]propanedinitrile (PubChem CID 171055614) has the molecular formula C13H6F2N4S and a molecular weight of 288.28 g/mol. Its IUPAC name is 2-[6-(dicyanomethylidene)-5,5-difluoro-2,3,3a,6a-tetrahydrocyclopenta[b]thiophen-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[6-(dicyanomethylidene)-5,5-difluoro-2,3,3a,6a-tetrahydrocyclopenta[b]thiophen-4-ylidene]propanedinitrile
PubChem CID171055614
Molecular FormulaC13H6F2N4S
Molecular Weight288.28 g/mol
Exact Mass288.03
IUPAC Name2-[6-(dicyanomethylidene)-5,5-difluoro-2,3,3a,6a-tetrahydrocyclopenta[b]thiophen-4-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C2CCSC2C(=C(C#N)C#N)C1(F)F
InChIInChI=1S/C13H6F2N4S/c14-13(15)10(7(3-16)4-17)9-1-2-20-12(9)11(13)8(5-18)6-19/h9,12H,1-2H2
InChIKeyZHDIXRNQAMPYFI-UHFFFAOYSA-N
XLogP2.44
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(dicyanomethylidene)-5,5-difluoro-2,3,3a,6a-tetrahydrocyclopenta[b]thiophen-4-ylidene]propanedinitrile?
The IUPAC name of 2-[6-(dicyanomethylidene)-5,5-difluoro-2,3,3a,6a-tetrahydrocyclopenta[b]thiophen-4-ylidene]propanedinitrile (CID 171055614) is 2-[6-(dicyanomethylidene)-5,5-difluoro-2,3,3a,6a-tetrahydrocyclopenta[b]thiophen-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[6-(dicyanomethylidene)-5,5-difluoro-2,3,3a,6a-tetrahydrocyclopenta[b]thiophen-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[6-(dicyanomethylidene)-5,5-difluoro-2,3,3a,6a-tetrahydrocyclopenta[b]thiophen-4-ylidene]propanedinitrile is N#CC(C#N)=C1C2CCSC2C(=C(C#N)C#N)C1(F)F.
What is the InChIKey of 2-[6-(dicyanomethylidene)-5,5-difluoro-2,3,3a,6a-tetrahydrocyclopenta[b]thiophen-4-ylidene]propanedinitrile?
The InChIKey is ZHDIXRNQAMPYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F2N4S/c14-13(15)10(7(3-16)4-17)9-1-2-20-12(9)11(13)8(5-18)6-19/h9,12H,1-2H2.
What are the key properties of 2-[6-(dicyanomethylidene)-5,5-difluoro-2,3,3a,6a-tetrahydrocyclopenta[b]thiophen-4-ylidene]propanedinitrile?
2-[6-(dicyanomethylidene)-5,5-difluoro-2,3,3a,6a-tetrahydrocyclopenta[b]thiophen-4-ylidene]propanedinitrile has a molecular weight of 288.28 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(dicyanomethylidene)-5,5-difluoro-2,3,3a,6a-tetrahydrocyclopenta[b]thiophen-4-ylidene]propanedinitrile is sourced from PubChem (CID 171055614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).