2-(4,7-dihydroxy-5-methyl-1,3-benzodithiol-2-ylidene)propanedinitrile

C11H6N2O2S2 — CID 121291002

IUPAC2-(4,7-dihydroxy-5-methyl-1,3-benzodithiol-2-ylidene)propanedinitrile
SMILESCc1cc(O)c2c(c1O)SC(=C(C#N)C#N)S2
InChIInChI=1S/C11H6N2O2S2/c1-5-2-7(14)9-10(8(5)15)17-11(16-9)6(3-12)4-13/h2,14-15H,1H3
InChIKeyJOSGASDGGVIZMY-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.86
Rot. Bonds

About 2-(4,7-dihydroxy-5-methyl-1,3-benzodithiol-2-ylidene)propanedinitrile

2-(4,7-dihydroxy-5-methyl-1,3-benzodithiol-2-ylidene)propanedinitrile (PubChem CID 121291002) has the molecular formula C11H6N2O2S2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-(4,7-dihydroxy-5-methyl-1,3-benzodithiol-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(4,7-dihydroxy-5-methyl-1,3-benzodithiol-2-ylidene)propanedinitrile
PubChem CID121291002
Molecular FormulaC11H6N2O2S2
Molecular Weight262.31 g/mol
Exact Mass261.99
IUPAC Name2-(4,7-dihydroxy-5-methyl-1,3-benzodithiol-2-ylidene)propanedinitrile
SMILESCc1cc(O)c2c(c1O)SC(=C(C#N)C#N)S2
InChIInChI=1S/C11H6N2O2S2/c1-5-2-7(14)9-10(8(5)15)17-11(16-9)6(3-12)4-13/h2,14-15H,1H3
InChIKeyJOSGASDGGVIZMY-UHFFFAOYSA-N
XLogP2.86
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,7-dihydroxy-5-methyl-1,3-benzodithiol-2-ylidene)propanedinitrile?
The IUPAC name of 2-(4,7-dihydroxy-5-methyl-1,3-benzodithiol-2-ylidene)propanedinitrile (CID 121291002) is 2-(4,7-dihydroxy-5-methyl-1,3-benzodithiol-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(4,7-dihydroxy-5-methyl-1,3-benzodithiol-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(4,7-dihydroxy-5-methyl-1,3-benzodithiol-2-ylidene)propanedinitrile is Cc1cc(O)c2c(c1O)SC(=C(C#N)C#N)S2.
What is the InChIKey of 2-(4,7-dihydroxy-5-methyl-1,3-benzodithiol-2-ylidene)propanedinitrile?
The InChIKey is JOSGASDGGVIZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N2O2S2/c1-5-2-7(14)9-10(8(5)15)17-11(16-9)6(3-12)4-13/h2,14-15H,1H3.
What are the key properties of 2-(4,7-dihydroxy-5-methyl-1,3-benzodithiol-2-ylidene)propanedinitrile?
2-(4,7-dihydroxy-5-methyl-1,3-benzodithiol-2-ylidene)propanedinitrile has a molecular weight of 262.31 g/mol, XLogP of 2.86, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,7-dihydroxy-5-methyl-1,3-benzodithiol-2-ylidene)propanedinitrile is sourced from PubChem (CID 121291002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).