2-iodo-6-methylsulfanylbenzonitrile

C8H6INS — CID 90127102

IUPAC2-iodo-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(I)c1C#N
InChIInChI=1S/C8H6INS/c1-11-8-4-2-3-7(9)6(8)5-10/h2-4H,1H3
InChIKeyGXJFFSUICZVBMU-UHFFFAOYSA-N
MW275.11 g/mol
LogP2.88
Rot. Bonds1

About 2-iodo-6-methylsulfanylbenzonitrile

2-iodo-6-methylsulfanylbenzonitrile (PubChem CID 90127102) has the molecular formula C8H6INS and a molecular weight of 275.11 g/mol. Its IUPAC name is 2-iodo-6-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-iodo-6-methylsulfanylbenzonitrile
PubChem CID90127102
Molecular FormulaC8H6INS
Molecular Weight275.11 g/mol
Exact Mass274.93
IUPAC Name2-iodo-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(I)c1C#N
InChIInChI=1S/C8H6INS/c1-11-8-4-2-3-7(9)6(8)5-10/h2-4H,1H3
InChIKeyGXJFFSUICZVBMU-UHFFFAOYSA-N
XLogP2.88
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.11
LogP ≤ 52.88
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-iodo-6-methylsulfanylbenzonitrile?
The IUPAC name of 2-iodo-6-methylsulfanylbenzonitrile (CID 90127102) is 2-iodo-6-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-iodo-6-methylsulfanylbenzonitrile?
The canonical SMILES for 2-iodo-6-methylsulfanylbenzonitrile is CSc1cccc(I)c1C#N.
What is the InChIKey of 2-iodo-6-methylsulfanylbenzonitrile?
The InChIKey is GXJFFSUICZVBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6INS/c1-11-8-4-2-3-7(9)6(8)5-10/h2-4H,1H3.
What are the key properties of 2-iodo-6-methylsulfanylbenzonitrile?
2-iodo-6-methylsulfanylbenzonitrile has a molecular weight of 275.11 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 90127102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).