2-(3-iodophenyl)benzenethiol

C12H9IS — CID 141498433

IUPAC2-(3-iodophenyl)benzenethiol
SMILESSc1ccccc1-c1cccc(I)c1
InChIInChI=1S/C12H9IS/c13-10-5-3-4-9(8-10)11-6-1-2-7-12(11)14/h1-8,14H
InChIKeyNHJYBKDXIQHWCL-UHFFFAOYSA-N
MW312.18 g/mol
LogP4.25
Rot. Bonds1

About 2-(3-iodophenyl)benzenethiol

2-(3-iodophenyl)benzenethiol (PubChem CID 141498433) has the molecular formula C12H9IS and a molecular weight of 312.18 g/mol. Its IUPAC name is 2-(3-iodophenyl)benzenethiol.

Molecular Properties

Compound Name2-(3-iodophenyl)benzenethiol
PubChem CID141498433
Molecular FormulaC12H9IS
Molecular Weight312.18 g/mol
Exact Mass311.95
IUPAC Name2-(3-iodophenyl)benzenethiol
SMILESSc1ccccc1-c1cccc(I)c1
InChIInChI=1S/C12H9IS/c13-10-5-3-4-9(8-10)11-6-1-2-7-12(11)14/h1-8,14H
InChIKeyNHJYBKDXIQHWCL-UHFFFAOYSA-N
XLogP4.25
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.18
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-iodophenyl)benzenethiol?
The IUPAC name of 2-(3-iodophenyl)benzenethiol (CID 141498433) is 2-(3-iodophenyl)benzenethiol.
What is the SMILES notation for 2-(3-iodophenyl)benzenethiol?
The canonical SMILES for 2-(3-iodophenyl)benzenethiol is Sc1ccccc1-c1cccc(I)c1.
What is the InChIKey of 2-(3-iodophenyl)benzenethiol?
The InChIKey is NHJYBKDXIQHWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IS/c13-10-5-3-4-9(8-10)11-6-1-2-7-12(11)14/h1-8,14H.
What are the key properties of 2-(3-iodophenyl)benzenethiol?
2-(3-iodophenyl)benzenethiol has a molecular weight of 312.18 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodophenyl)benzenethiol is sourced from PubChem (CID 141498433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).