3-(hydroxymethyl)-4-iodo-1-benzothiophene-2-carbonitrile

C10H6INOS — CID 130971089

IUPAC3-(hydroxymethyl)-4-iodo-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2cccc(I)c2c1CO
InChIInChI=1S/C10H6INOS/c11-7-2-1-3-8-10(7)6(5-13)9(4-12)14-8/h1-3,13H,5H2
InChIKeyOYLSWTKKXRTRND-UHFFFAOYSA-N
MW315.14 g/mol
LogP2.87
Rot. Bonds1

About 3-(hydroxymethyl)-4-iodo-1-benzothiophene-2-carbonitrile

3-(hydroxymethyl)-4-iodo-1-benzothiophene-2-carbonitrile (PubChem CID 130971089) has the molecular formula C10H6INOS and a molecular weight of 315.14 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-iodo-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-iodo-1-benzothiophene-2-carbonitrile
PubChem CID130971089
Molecular FormulaC10H6INOS
Molecular Weight315.14 g/mol
Exact Mass314.92
IUPAC Name3-(hydroxymethyl)-4-iodo-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2cccc(I)c2c1CO
InChIInChI=1S/C10H6INOS/c11-7-2-1-3-8-10(7)6(5-13)9(4-12)14-8/h1-3,13H,5H2
InChIKeyOYLSWTKKXRTRND-UHFFFAOYSA-N
XLogP2.87
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.14
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-4-iodo-1-benzothiophene-2-carbonitrile?
The IUPAC name of 3-(hydroxymethyl)-4-iodo-1-benzothiophene-2-carbonitrile (CID 130971089) is 3-(hydroxymethyl)-4-iodo-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 3-(hydroxymethyl)-4-iodo-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 3-(hydroxymethyl)-4-iodo-1-benzothiophene-2-carbonitrile is N#Cc1sc2cccc(I)c2c1CO.
What is the InChIKey of 3-(hydroxymethyl)-4-iodo-1-benzothiophene-2-carbonitrile?
The InChIKey is OYLSWTKKXRTRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6INOS/c11-7-2-1-3-8-10(7)6(5-13)9(4-12)14-8/h1-3,13H,5H2.
What are the key properties of 3-(hydroxymethyl)-4-iodo-1-benzothiophene-2-carbonitrile?
3-(hydroxymethyl)-4-iodo-1-benzothiophene-2-carbonitrile has a molecular weight of 315.14 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4-iodo-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 130971089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).