2-[(5E)-5-ethylidene-1,3-difluoro-4-oxocyclopenta[c]thiophen-6-ylidene]propanedinitrile

C12H4F2N2OS — CID 163952854

IUPAC2-[(5E)-5-ethylidene-1,3-difluoro-4-oxocyclopenta[c]thiophen-6-ylidene]propanedinitrile
SMILESC/C=C1/C(=O)c2c(F)sc(F)c2C1=C(C#N)C#N
InChIInChI=1S/C12H4F2N2OS/c1-2-6-7(5(3-15)4-16)8-9(10(6)17)12(14)18-11(8)13/h2H,1H3/b6-2+
InChIKeySAVHXNDHYWXVOV-QHHAFSJGSA-N
MW262.24 g/mol
LogP2.97
Rot. Bonds

About 2-[(5E)-5-ethylidene-1,3-difluoro-4-oxocyclopenta[c]thiophen-6-ylidene]propanedinitrile

2-[(5E)-5-ethylidene-1,3-difluoro-4-oxocyclopenta[c]thiophen-6-ylidene]propanedinitrile (PubChem CID 163952854) has the molecular formula C12H4F2N2OS and a molecular weight of 262.24 g/mol. Its IUPAC name is 2-[(5E)-5-ethylidene-1,3-difluoro-4-oxocyclopenta[c]thiophen-6-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5E)-5-ethylidene-1,3-difluoro-4-oxocyclopenta[c]thiophen-6-ylidene]propanedinitrile
PubChem CID163952854
Molecular FormulaC12H4F2N2OS
Molecular Weight262.24 g/mol
Exact Mass262.00
IUPAC Name2-[(5E)-5-ethylidene-1,3-difluoro-4-oxocyclopenta[c]thiophen-6-ylidene]propanedinitrile
SMILESC/C=C1/C(=O)c2c(F)sc(F)c2C1=C(C#N)C#N
InChIInChI=1S/C12H4F2N2OS/c1-2-6-7(5(3-15)4-16)8-9(10(6)17)12(14)18-11(8)13/h2H,1H3/b6-2+
InChIKeySAVHXNDHYWXVOV-QHHAFSJGSA-N
XLogP2.97
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(5-Ethylidene-3-fluoro-4-oxo-4,5-dihydro-cyclopenta[b]thiophen-6-ylidene)-malononitrile
CID 176453008
2-(6-Oxo-5,6-dihydro-4H-cyclopenta[c]thiophen-4-ylidene)malononitrile
CID 138857495
2-[(5Z)-3-iodo-5-(iodomethylidene)-6-oxo-1-(trifluoromethyl)cyclopenta[c]thiophen-4-ylidene]propanedinitrile
CID 156486758
2-[(5Z)-1-fluoro-3-iodo-5-(iodomethylidene)-6-oxocyclopenta[c]thiophen-4-ylidene]propanedinitrile
CID 156486764
2-[(5Z)-2-fluoro-3-iodo-5-(iodomethylidene)-6-oxocyclopenta[b]thiophen-4-ylidene]propanedinitrile
CID 156486765
2-(3-Fluoro-5-methylidene-4-oxocyclopenta[c]thiophen-6-ylidene)propanedinitrile
CID 156492268
2-[(5Z)-2-fluoro-5-(iodomethylidene)-6-oxocyclopenta[b]thiophen-4-ylidene]propanedinitrile
CID 156492270
2-[(5Z)-2,3-difluoro-4-oxo-5-(sulfanylmethylidene)cyclopenta[b]thiophen-6-ylidene]propanedinitrile
CID 156492273
2-[(5E)-5-ethylidene-4-oxo-1,3-bis(trifluoromethyl)cyclopenta[c]thiophen-6-ylidene]propanedinitrile
CID 163550494
(2E)-2-[(5Z)-5-ethylidene-3-methyl-4-oxo-2-(trifluoromethyl)cyclopenta[b]thiophen-6-ylidene]-2-isocyanoacetonitrile
CID 166497974
(2E)-2-[(5Z)-5-ethylidene-1-methyl-4-oxo-3-(trifluoromethyl)cyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile
CID 166497983
(2E)-2-[(5Z)-5-ethylidene-3-fluoro-1-methyl-4-oxocyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile
CID 166497987

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-ethylidene-1,3-difluoro-4-oxocyclopenta[c]thiophen-6-ylidene]propanedinitrile?
The IUPAC name of 2-[(5E)-5-ethylidene-1,3-difluoro-4-oxocyclopenta[c]thiophen-6-ylidene]propanedinitrile (CID 163952854) is 2-[(5E)-5-ethylidene-1,3-difluoro-4-oxocyclopenta[c]thiophen-6-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(5E)-5-ethylidene-1,3-difluoro-4-oxocyclopenta[c]thiophen-6-ylidene]propanedinitrile?
The canonical SMILES for 2-[(5E)-5-ethylidene-1,3-difluoro-4-oxocyclopenta[c]thiophen-6-ylidene]propanedinitrile is C/C=C1/C(=O)c2c(F)sc(F)c2C1=C(C#N)C#N.
What is the InChIKey of 2-[(5E)-5-ethylidene-1,3-difluoro-4-oxocyclopenta[c]thiophen-6-ylidene]propanedinitrile?
The InChIKey is SAVHXNDHYWXVOV-QHHAFSJGSA-N. The full InChI is InChI=1S/C12H4F2N2OS/c1-2-6-7(5(3-15)4-16)8-9(10(6)17)12(14)18-11(8)13/h2H,1H3/b6-2+.
What are the key properties of 2-[(5E)-5-ethylidene-1,3-difluoro-4-oxocyclopenta[c]thiophen-6-ylidene]propanedinitrile?
2-[(5E)-5-ethylidene-1,3-difluoro-4-oxocyclopenta[c]thiophen-6-ylidene]propanedinitrile has a molecular weight of 262.24 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-ethylidene-1,3-difluoro-4-oxocyclopenta[c]thiophen-6-ylidene]propanedinitrile is sourced from PubChem (CID 163952854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).