4-isocyano-1-benzothiophene-7-carbonitrile

C10H4N2S — CID 153428267

IUPAC4-isocyano-1-benzothiophene-7-carbonitrile
SMILES[C-]#[N+]c1ccc(C#N)c2sccc12
InChIInChI=1S/C10H4N2S/c1-12-9-3-2-7(6-11)10-8(9)4-5-13-10/h2-5H
InChIKeyDSPWGTPGCSDCOZ-UHFFFAOYSA-N
MW184.22 g/mol
LogP3.32
Rot. Bonds

About 4-isocyano-1-benzothiophene-7-carbonitrile

4-isocyano-1-benzothiophene-7-carbonitrile (PubChem CID 153428267) has the molecular formula C10H4N2S and a molecular weight of 184.22 g/mol. Its IUPAC name is 4-isocyano-1-benzothiophene-7-carbonitrile.

Molecular Properties

Compound Name4-isocyano-1-benzothiophene-7-carbonitrile
PubChem CID153428267
Molecular FormulaC10H4N2S
Molecular Weight184.22 g/mol
Exact Mass184.01
IUPAC Name4-isocyano-1-benzothiophene-7-carbonitrile
SMILES[C-]#[N+]c1ccc(C#N)c2sccc12
InChIInChI=1S/C10H4N2S/c1-12-9-3-2-7(6-11)10-8(9)4-5-13-10/h2-5H
InChIKeyDSPWGTPGCSDCOZ-UHFFFAOYSA-N
XLogP3.32
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 53.32
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-1-benzothiophene-7-carbonitrile?
The IUPAC name of 4-isocyano-1-benzothiophene-7-carbonitrile (CID 153428267) is 4-isocyano-1-benzothiophene-7-carbonitrile.
What is the SMILES notation for 4-isocyano-1-benzothiophene-7-carbonitrile?
The canonical SMILES for 4-isocyano-1-benzothiophene-7-carbonitrile is [C-]#[N+]c1ccc(C#N)c2sccc12.
What is the InChIKey of 4-isocyano-1-benzothiophene-7-carbonitrile?
The InChIKey is DSPWGTPGCSDCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4N2S/c1-12-9-3-2-7(6-11)10-8(9)4-5-13-10/h2-5H.
What are the key properties of 4-isocyano-1-benzothiophene-7-carbonitrile?
4-isocyano-1-benzothiophene-7-carbonitrile has a molecular weight of 184.22 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-1-benzothiophene-7-carbonitrile is sourced from PubChem (CID 153428267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).