3-iodo-1-benzothiophene-4-carbonitrile

C9H4INS — CID 176569113

IUPAC3-iodo-1-benzothiophene-4-carbonitrile
SMILESN#Cc1cccc2scc(I)c12
InChIInChI=1S/C9H4INS/c10-7-5-12-8-3-1-2-6(4-11)9(7)8/h1-3,5H
InChIKeyABRSQTDIUSGXPY-UHFFFAOYSA-N
MW285.11 g/mol
LogP3.38
Rot. Bonds

About 3-iodo-1-benzothiophene-4-carbonitrile

3-iodo-1-benzothiophene-4-carbonitrile (PubChem CID 176569113) has the molecular formula C9H4INS and a molecular weight of 285.11 g/mol. Its IUPAC name is 3-iodo-1-benzothiophene-4-carbonitrile.

Molecular Properties

Compound Name3-iodo-1-benzothiophene-4-carbonitrile
PubChem CID176569113
Molecular FormulaC9H4INS
Molecular Weight285.11 g/mol
Exact Mass284.91
IUPAC Name3-iodo-1-benzothiophene-4-carbonitrile
SMILESN#Cc1cccc2scc(I)c12
InChIInChI=1S/C9H4INS/c10-7-5-12-8-3-1-2-6(4-11)9(7)8/h1-3,5H
InChIKeyABRSQTDIUSGXPY-UHFFFAOYSA-N
XLogP3.38
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.11
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-iodo-1-benzothiophene-5-carbonitrile
CID 131096826
6-bromo-3-iodo-1-benzothiophene-4-carbonitrile
CID 130926418
4-bromo-3-iodo-1-benzothiophene
CID 102452522
9-aminodibenzothiophene-1-carbonitrile
CID 146518080
2-hydroxy-1-benzothiophene-3,4-dicarbonitrile
CID 130816979
CID 159293297
CID 159293297
6-hydroxy-8-iodonaphthalene-1-carbonitrile
CID 170185946
2-bromo-3-methyl-1-benzothiophene-4-carbonitrile
CID 130820883
4-sulfanyl-1-benzothiophene-3,5-dicarbonitrile
CID 130817031
3-amino-2-methylsulfanyl-1-benzothiophene-4-carbonitrile
CID 130898218
2-bromo-3-(hydroxymethyl)-1-benzothiophene-4-carbonitrile
CID 131014306
4-amino-5-methyl-1-benzothiophene-3-carbonitrile
CID 130803327

Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-benzothiophene-4-carbonitrile?
The IUPAC name of 3-iodo-1-benzothiophene-4-carbonitrile (CID 176569113) is 3-iodo-1-benzothiophene-4-carbonitrile.
What is the SMILES notation for 3-iodo-1-benzothiophene-4-carbonitrile?
The canonical SMILES for 3-iodo-1-benzothiophene-4-carbonitrile is N#Cc1cccc2scc(I)c12.
What is the InChIKey of 3-iodo-1-benzothiophene-4-carbonitrile?
The InChIKey is ABRSQTDIUSGXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4INS/c10-7-5-12-8-3-1-2-6(4-11)9(7)8/h1-3,5H.
What are the key properties of 3-iodo-1-benzothiophene-4-carbonitrile?
3-iodo-1-benzothiophene-4-carbonitrile has a molecular weight of 285.11 g/mol, XLogP of 3.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-benzothiophene-4-carbonitrile is sourced from PubChem (CID 176569113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).