2-(2-fluoro-6-iodo-1-benzothiophen-4-yl)acetonitrile

C10H5FINS — CID 130826501

IUPAC2-(2-fluoro-6-iodo-1-benzothiophen-4-yl)acetonitrile
SMILESN#CCc1cc(I)cc2sc(F)cc12
InChIInChI=1S/C10H5FINS/c11-10-5-8-6(1-2-13)3-7(12)4-9(8)14-10/h3-5H,1H2
InChIKeyYMEGYMMULMVYJO-UHFFFAOYSA-N
MW317.13 g/mol
LogP3.71
Rot. Bonds1

About 2-(2-fluoro-6-iodo-1-benzothiophen-4-yl)acetonitrile

2-(2-fluoro-6-iodo-1-benzothiophen-4-yl)acetonitrile (PubChem CID 130826501) has the molecular formula C10H5FINS and a molecular weight of 317.13 g/mol. Its IUPAC name is 2-(2-fluoro-6-iodo-1-benzothiophen-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-fluoro-6-iodo-1-benzothiophen-4-yl)acetonitrile
PubChem CID130826501
Molecular FormulaC10H5FINS
Molecular Weight317.13 g/mol
Exact Mass316.92
IUPAC Name2-(2-fluoro-6-iodo-1-benzothiophen-4-yl)acetonitrile
SMILESN#CCc1cc(I)cc2sc(F)cc12
InChIInChI=1S/C10H5FINS/c11-10-5-8-6(1-2-13)3-7(12)4-9(8)14-10/h3-5H,1H2
InChIKeyYMEGYMMULMVYJO-UHFFFAOYSA-N
XLogP3.71
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-6-iodo-1-benzothiophen-4-yl)acetonitrile?
The IUPAC name of 2-(2-fluoro-6-iodo-1-benzothiophen-4-yl)acetonitrile (CID 130826501) is 2-(2-fluoro-6-iodo-1-benzothiophen-4-yl)acetonitrile.
What is the SMILES notation for 2-(2-fluoro-6-iodo-1-benzothiophen-4-yl)acetonitrile?
The canonical SMILES for 2-(2-fluoro-6-iodo-1-benzothiophen-4-yl)acetonitrile is N#CCc1cc(I)cc2sc(F)cc12.
What is the InChIKey of 2-(2-fluoro-6-iodo-1-benzothiophen-4-yl)acetonitrile?
The InChIKey is YMEGYMMULMVYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5FINS/c11-10-5-8-6(1-2-13)3-7(12)4-9(8)14-10/h3-5H,1H2.
What are the key properties of 2-(2-fluoro-6-iodo-1-benzothiophen-4-yl)acetonitrile?
2-(2-fluoro-6-iodo-1-benzothiophen-4-yl)acetonitrile has a molecular weight of 317.13 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-6-iodo-1-benzothiophen-4-yl)acetonitrile is sourced from PubChem (CID 130826501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).