2-[2-(dicyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile

C16H6N4O2S4 — CID 25189960

IUPAC2-[2-(dicyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile
SMILESCOc1c2c(c(OC)c3c1SC(=C(C#N)C#N)S3)SC(=C(C#N)C#N)S2
InChIInChI=1S/C16H6N4O2S4/c1-21-9-11-13(25-15(23-11)7(3-17)4-18)10(22-2)14-12(9)24-16(26-14)8(5-19)6-20/h1-2H3
InChIKeyQTHOQQFOFYUOAX-UHFFFAOYSA-N
MW414.52 g/mol
LogP4.62
Rot. Bonds2

About 2-[2-(dicyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile

2-[2-(dicyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile (PubChem CID 25189960) has the molecular formula C16H6N4O2S4 and a molecular weight of 414.52 g/mol. Its IUPAC name is 2-[2-(dicyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-(dicyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile
PubChem CID25189960
Molecular FormulaC16H6N4O2S4
Molecular Weight414.52 g/mol
Exact Mass413.94
IUPAC Name2-[2-(dicyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile
SMILESCOc1c2c(c(OC)c3c1SC(=C(C#N)C#N)S3)SC(=C(C#N)C#N)S2
InChIInChI=1S/C16H6N4O2S4/c1-21-9-11-13(25-15(23-11)7(3-17)4-18)10(22-2)14-12(9)24-16(26-14)8(5-19)6-20/h1-2H3
InChIKeyQTHOQQFOFYUOAX-UHFFFAOYSA-N
XLogP4.62
TPSA113.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_D(3)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dicyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile?
The IUPAC name of 2-[2-(dicyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile (CID 25189960) is 2-[2-(dicyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-(dicyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-(dicyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile is COc1c2c(c(OC)c3c1SC(=C(C#N)C#N)S3)SC(=C(C#N)C#N)S2.
What is the InChIKey of 2-[2-(dicyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile?
The InChIKey is QTHOQQFOFYUOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6N4O2S4/c1-21-9-11-13(25-15(23-11)7(3-17)4-18)10(22-2)14-12(9)24-16(26-14)8(5-19)6-20/h1-2H3.
What are the key properties of 2-[2-(dicyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile?
2-[2-(dicyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile has a molecular weight of 414.52 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dicyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile is sourced from PubChem (CID 25189960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).