2-[2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4,8-dihydroxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-4,4-dimethyl-3-oxopentanenitrile

C22H20N2O4S4 — CID 88895791

IUPAC2-[2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4,8-dihydroxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)C(C#N)=C1Sc2c(O)c3c(c(O)c2S1)SC(=C(C#N)C(=O)C(C)(C)C)S3
InChIInChI=1S/C22H20N2O4S4/c1-21(2,3)17(27)9(7-23)19-29-13-11(25)15-16(12(26)14(13)30-19)32-20(31-15)10(8-24)18(28)22(4,5)6/h25-26H,1-6H3/b19-9-,20-10+
InChIKeyIBUQRHLXKMVFLD-KFSYKRRRSA-N
MW504.68 g/mol
LogP6.19
Rot. Bonds2

About 2-[2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4,8-dihydroxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-4,4-dimethyl-3-oxopentanenitrile

2-[2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4,8-dihydroxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 88895791) has the molecular formula C22H20N2O4S4 and a molecular weight of 504.68 g/mol. Its IUPAC name is 2-[2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4,8-dihydroxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name2-[2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4,8-dihydroxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-4,4-dimethyl-3-oxopentanenitrile
PubChem CID88895791
Molecular FormulaC22H20N2O4S4
Molecular Weight504.68 g/mol
Exact Mass504.03
IUPAC Name2-[2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4,8-dihydroxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)C(C#N)=C1Sc2c(O)c3c(c(O)c2S1)SC(=C(C#N)C(=O)C(C)(C)C)S3
InChIInChI=1S/C22H20N2O4S4/c1-21(2,3)17(27)9(7-23)19-29-13-11(25)15-16(12(26)14(13)30-19)32-20(31-15)10(8-24)18(28)22(4,5)6/h25-26H,1-6H3/b19-9-,20-10+
InChIKeyIBUQRHLXKMVFLD-KFSYKRRRSA-N
XLogP6.19
TPSA122.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.68
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4,8-dihydroxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of 2-[2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4,8-dihydroxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-4,4-dimethyl-3-oxopentanenitrile (CID 88895791) is 2-[2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4,8-dihydroxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for 2-[2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4,8-dihydroxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for 2-[2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4,8-dihydroxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-4,4-dimethyl-3-oxopentanenitrile is CC(C)(C)C(=O)C(C#N)=C1Sc2c(O)c3c(c(O)c2S1)SC(=C(C#N)C(=O)C(C)(C)C)S3.
What is the InChIKey of 2-[2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4,8-dihydroxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is IBUQRHLXKMVFLD-KFSYKRRRSA-N. The full InChI is InChI=1S/C22H20N2O4S4/c1-21(2,3)17(27)9(7-23)19-29-13-11(25)15-16(12(26)14(13)30-19)32-20(31-15)10(8-24)18(28)22(4,5)6/h25-26H,1-6H3/b19-9-,20-10+.
What are the key properties of 2-[2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4,8-dihydroxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-4,4-dimethyl-3-oxopentanenitrile?
2-[2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4,8-dihydroxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 504.68 g/mol, XLogP of 6.19, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4,8-dihydroxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 88895791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).