4-[2-(5-iodo-2-pyridinyl)ethynyl]benzenethiol

C13H8INS — CID 102264260

IUPAC4-[2-(5-iodo-2-pyridinyl)ethynyl]benzenethiol
SMILESSc1ccc(C#Cc2ccc(I)cn2)cc1
InChIInChI=1S/C13H8INS/c14-11-4-6-12(15-9-11)5-1-10-2-7-13(16)8-3-10/h2-4,6-9,16H
InChIKeyGEAWRJRXLRWLJI-UHFFFAOYSA-N
MW337.19 g/mol
LogP3.37
Rot. Bonds

About 4-[2-(5-iodo-2-pyridinyl)ethynyl]benzenethiol

4-[2-(5-iodo-2-pyridinyl)ethynyl]benzenethiol (PubChem CID 102264260) has the molecular formula C13H8INS and a molecular weight of 337.19 g/mol. Its IUPAC name is 4-[2-(5-iodo-2-pyridinyl)ethynyl]benzenethiol.

Molecular Properties

Compound Name4-[2-(5-iodo-2-pyridinyl)ethynyl]benzenethiol
PubChem CID102264260
Molecular FormulaC13H8INS
Molecular Weight337.19 g/mol
Exact Mass336.94
IUPAC Name4-[2-(5-iodo-2-pyridinyl)ethynyl]benzenethiol
SMILESSc1ccc(C#Cc2ccc(I)cn2)cc1
InChIInChI=1S/C13H8INS/c14-11-4-6-12(15-9-11)5-1-10-2-7-13(16)8-3-10/h2-4,6-9,16H
InChIKeyGEAWRJRXLRWLJI-UHFFFAOYSA-N
XLogP3.37
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.19
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-iodo-2-pyridinyl)ethynyl]benzenethiol?
The IUPAC name of 4-[2-(5-iodo-2-pyridinyl)ethynyl]benzenethiol (CID 102264260) is 4-[2-(5-iodo-2-pyridinyl)ethynyl]benzenethiol.
What is the SMILES notation for 4-[2-(5-iodo-2-pyridinyl)ethynyl]benzenethiol?
The canonical SMILES for 4-[2-(5-iodo-2-pyridinyl)ethynyl]benzenethiol is Sc1ccc(C#Cc2ccc(I)cn2)cc1.
What is the InChIKey of 4-[2-(5-iodo-2-pyridinyl)ethynyl]benzenethiol?
The InChIKey is GEAWRJRXLRWLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8INS/c14-11-4-6-12(15-9-11)5-1-10-2-7-13(16)8-3-10/h2-4,6-9,16H.
What are the key properties of 4-[2-(5-iodo-2-pyridinyl)ethynyl]benzenethiol?
4-[2-(5-iodo-2-pyridinyl)ethynyl]benzenethiol has a molecular weight of 337.19 g/mol, XLogP of 3.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-iodo-2-pyridinyl)ethynyl]benzenethiol is sourced from PubChem (CID 102264260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).