2-[2-(1-cyanoethylidene)-4,8-difluoro-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanenitrile

C14H6F2N2S4 — CID 88895703

IUPAC2-[2-(1-cyanoethylidene)-4,8-difluoro-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanenitrile
SMILESCC(C#N)=C1Sc2c(F)c3c(c(F)c2S1)SC(=C(C)C#N)S3
InChIInChI=1S/C14H6F2N2S4/c1-5(3-17)13-19-9-7(15)11-12(8(16)10(9)20-13)22-14(21-11)6(2)4-18/h1-2H3/b13-5-,14-6-
InChIKeyQVTHKTDANQJMLI-GFIWHYBVSA-N
MW368.48 g/mol
LogP5.87
Rot. Bonds

About 2-[2-(1-cyanoethylidene)-4,8-difluoro-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanenitrile

2-[2-(1-cyanoethylidene)-4,8-difluoro-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanenitrile (PubChem CID 88895703) has the molecular formula C14H6F2N2S4 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-[2-(1-cyanoethylidene)-4,8-difluoro-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanenitrile.

Molecular Properties

Compound Name2-[2-(1-cyanoethylidene)-4,8-difluoro-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanenitrile
PubChem CID88895703
Molecular FormulaC14H6F2N2S4
Molecular Weight368.48 g/mol
Exact Mass367.94
IUPAC Name2-[2-(1-cyanoethylidene)-4,8-difluoro-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanenitrile
SMILESCC(C#N)=C1Sc2c(F)c3c(c(F)c2S1)SC(=C(C)C#N)S3
InChIInChI=1S/C14H6F2N2S4/c1-5(3-17)13-19-9-7(15)11-12(8(16)10(9)20-13)22-14(21-11)6(2)4-18/h1-2H3/b13-5-,14-6-
InChIKeyQVTHKTDANQJMLI-GFIWHYBVSA-N
XLogP5.87
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.48
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2-(1-cyanoethylidene)-4,8-difluoro-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanenitrile?
The IUPAC name of 2-[2-(1-cyanoethylidene)-4,8-difluoro-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanenitrile (CID 88895703) is 2-[2-(1-cyanoethylidene)-4,8-difluoro-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanenitrile.
What is the SMILES notation for 2-[2-(1-cyanoethylidene)-4,8-difluoro-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanenitrile?
The canonical SMILES for 2-[2-(1-cyanoethylidene)-4,8-difluoro-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanenitrile is CC(C#N)=C1Sc2c(F)c3c(c(F)c2S1)SC(=C(C)C#N)S3.
What is the InChIKey of 2-[2-(1-cyanoethylidene)-4,8-difluoro-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanenitrile?
The InChIKey is QVTHKTDANQJMLI-GFIWHYBVSA-N. The full InChI is InChI=1S/C14H6F2N2S4/c1-5(3-17)13-19-9-7(15)11-12(8(16)10(9)20-13)22-14(21-11)6(2)4-18/h1-2H3/b13-5-,14-6-.
What are the key properties of 2-[2-(1-cyanoethylidene)-4,8-difluoro-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanenitrile?
2-[2-(1-cyanoethylidene)-4,8-difluoro-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanenitrile has a molecular weight of 368.48 g/mol, XLogP of 5.87, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-cyanoethylidene)-4,8-difluoro-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanenitrile is sourced from PubChem (CID 88895703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).