5-iodo-7-methyl-1-benzothiophene-2-carbonitrile

C10H6INS — CID 131080419

IUPAC5-iodo-7-methyl-1-benzothiophene-2-carbonitrile
SMILESCc1cc(I)cc2cc(C#N)sc12
InChIInChI=1S/C10H6INS/c1-6-2-8(11)3-7-4-9(5-12)13-10(6)7/h2-4H,1H3
InChIKeyHAUZQJCMHHZKEN-UHFFFAOYSA-N
MW299.14 g/mol
LogP3.69
Rot. Bonds

About 5-iodo-7-methyl-1-benzothiophene-2-carbonitrile

5-iodo-7-methyl-1-benzothiophene-2-carbonitrile (PubChem CID 131080419) has the molecular formula C10H6INS and a molecular weight of 299.14 g/mol. Its IUPAC name is 5-iodo-7-methyl-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name5-iodo-7-methyl-1-benzothiophene-2-carbonitrile
PubChem CID131080419
Molecular FormulaC10H6INS
Molecular Weight299.14 g/mol
Exact Mass298.93
IUPAC Name5-iodo-7-methyl-1-benzothiophene-2-carbonitrile
SMILESCc1cc(I)cc2cc(C#N)sc12
InChIInChI=1S/C10H6INS/c1-6-2-8(11)3-7-4-9(5-12)13-10(6)7/h2-4H,1H3
InChIKeyHAUZQJCMHHZKEN-UHFFFAOYSA-N
XLogP3.69
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.14
LogP ≤ 53.69
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

7-fluoro-6-methyl-1-benzothiophene-2-carbonitrile
CID 131053554
7-(hydroxymethyl)-6-methyl-1-benzothiophene-2-carbonitrile
CID 131030778
7-amino-5-methylsulfanyl-1-benzothiophene-2-carbonitrile
CID 130866432
5-hydroxy-7-methoxy-1-benzothiophene-2-carbonitrile
CID 130792278
6,7-dihydroxy-1-benzothiophene-2-carbonitrile
CID 131138269
6-fluoro-7-methylsulfanyl-1-benzothiophene-2-carbonitrile
CID 130885101
4-amino-7-iodo-1-benzothiophene-2-carbonitrile
CID 131080405
4-iodo-6-methylpyridine-2-carbonitrile
CID 46835594
4-ethyl-5-methylthiophene-2-carbonitrile
CID 134547860
5-tert-butyl-1-benzothiophene-2-carbonitrile
CID 84740110
4-(hydroxymethyl)-5-methylthiophene-2-carbonitrile
CID 89336705
2-cyano-4-iodo-6-methylbenzamide
CID 171025603

Frequently Asked Questions

What is the IUPAC name of 5-iodo-7-methyl-1-benzothiophene-2-carbonitrile?
The IUPAC name of 5-iodo-7-methyl-1-benzothiophene-2-carbonitrile (CID 131080419) is 5-iodo-7-methyl-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 5-iodo-7-methyl-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 5-iodo-7-methyl-1-benzothiophene-2-carbonitrile is Cc1cc(I)cc2cc(C#N)sc12.
What is the InChIKey of 5-iodo-7-methyl-1-benzothiophene-2-carbonitrile?
The InChIKey is HAUZQJCMHHZKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6INS/c1-6-2-8(11)3-7-4-9(5-12)13-10(6)7/h2-4H,1H3.
What are the key properties of 5-iodo-7-methyl-1-benzothiophene-2-carbonitrile?
5-iodo-7-methyl-1-benzothiophene-2-carbonitrile has a molecular weight of 299.14 g/mol, XLogP of 3.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-7-methyl-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 131080419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).