4-isocyano-2,5-dimethylthiophene-3-carbonitrile

C8H6N2S — CID 88542495

IUPAC4-isocyano-2,5-dimethylthiophene-3-carbonitrile
SMILES[C-]#[N+]c1c(C)sc(C)c1C#N
InChIInChI=1S/C8H6N2S/c1-5-7(4-9)8(10-3)6(2)11-5/h1-2H3
InChIKeyWRVPBVIVLGZSSC-UHFFFAOYSA-N
MW162.22 g/mol
LogP2.79
Rot. Bonds

About 4-isocyano-2,5-dimethylthiophene-3-carbonitrile

4-isocyano-2,5-dimethylthiophene-3-carbonitrile (PubChem CID 88542495) has the molecular formula C8H6N2S and a molecular weight of 162.22 g/mol. Its IUPAC name is 4-isocyano-2,5-dimethylthiophene-3-carbonitrile.

Molecular Properties

Compound Name4-isocyano-2,5-dimethylthiophene-3-carbonitrile
PubChem CID88542495
Molecular FormulaC8H6N2S
Molecular Weight162.22 g/mol
Exact Mass162.03
IUPAC Name4-isocyano-2,5-dimethylthiophene-3-carbonitrile
SMILES[C-]#[N+]c1c(C)sc(C)c1C#N
InChIInChI=1S/C8H6N2S/c1-5-7(4-9)8(10-3)6(2)11-5/h1-2H3
InChIKeyWRVPBVIVLGZSSC-UHFFFAOYSA-N
XLogP2.79
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.22
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-isocyano-2,5-dimethylthiophene-3-carbonitrile?
The IUPAC name of 4-isocyano-2,5-dimethylthiophene-3-carbonitrile (CID 88542495) is 4-isocyano-2,5-dimethylthiophene-3-carbonitrile.
What is the SMILES notation for 4-isocyano-2,5-dimethylthiophene-3-carbonitrile?
The canonical SMILES for 4-isocyano-2,5-dimethylthiophene-3-carbonitrile is [C-]#[N+]c1c(C)sc(C)c1C#N.
What is the InChIKey of 4-isocyano-2,5-dimethylthiophene-3-carbonitrile?
The InChIKey is WRVPBVIVLGZSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2S/c1-5-7(4-9)8(10-3)6(2)11-5/h1-2H3.
What are the key properties of 4-isocyano-2,5-dimethylthiophene-3-carbonitrile?
4-isocyano-2,5-dimethylthiophene-3-carbonitrile has a molecular weight of 162.22 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-2,5-dimethylthiophene-3-carbonitrile is sourced from PubChem (CID 88542495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).