2-[[4-(4-iodophenoxy)phenyl]sulfonylmethyl]thiirane

C15H13IO3S2 — CID 70682288

IUPAC2-[[4-(4-iodophenoxy)phenyl]sulfonylmethyl]thiirane
SMILESO=S(=O)(CC1CS1)c1ccc(Oc2ccc(I)cc2)cc1
InChIInChI=1S/C15H13IO3S2/c16-11-1-3-12(4-2-11)19-13-5-7-15(8-6-13)21(17,18)10-14-9-20-14/h1-8,14H,9-10H2
InChIKeyKUWJZFVZZLSOHK-UHFFFAOYSA-N
MW432.30 g/mol
LogP3.97
Rot. Bonds5

About 2-[[4-(4-iodophenoxy)phenyl]sulfonylmethyl]thiirane

2-[[4-(4-iodophenoxy)phenyl]sulfonylmethyl]thiirane (PubChem CID 70682288) has the molecular formula C15H13IO3S2 and a molecular weight of 432.30 g/mol. Its IUPAC name is 2-[[4-(4-iodophenoxy)phenyl]sulfonylmethyl]thiirane.

Molecular Properties

Compound Name2-[[4-(4-iodophenoxy)phenyl]sulfonylmethyl]thiirane
PubChem CID70682288
Molecular FormulaC15H13IO3S2
Molecular Weight432.30 g/mol
Exact Mass431.94
IUPAC Name2-[[4-(4-iodophenoxy)phenyl]sulfonylmethyl]thiirane
SMILESO=S(=O)(CC1CS1)c1ccc(Oc2ccc(I)cc2)cc1
InChIInChI=1S/C15H13IO3S2/c16-11-1-3-12(4-2-11)19-13-5-7-15(8-6-13)21(17,18)10-14-9-20-14/h1-8,14H,9-10H2
InChIKeyKUWJZFVZZLSOHK-UHFFFAOYSA-N
XLogP3.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.30
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[4-(4-iodophenoxy)phenyl]sulfonylmethyl]thiirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-iodophenoxy)phenyl]sulfonylmethyl]thiirane?
The IUPAC name of 2-[[4-(4-iodophenoxy)phenyl]sulfonylmethyl]thiirane (CID 70682288) is 2-[[4-(4-iodophenoxy)phenyl]sulfonylmethyl]thiirane.
What is the SMILES notation for 2-[[4-(4-iodophenoxy)phenyl]sulfonylmethyl]thiirane?
The canonical SMILES for 2-[[4-(4-iodophenoxy)phenyl]sulfonylmethyl]thiirane is O=S(=O)(CC1CS1)c1ccc(Oc2ccc(I)cc2)cc1.
What is the InChIKey of 2-[[4-(4-iodophenoxy)phenyl]sulfonylmethyl]thiirane?
The InChIKey is KUWJZFVZZLSOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IO3S2/c16-11-1-3-12(4-2-11)19-13-5-7-15(8-6-13)21(17,18)10-14-9-20-14/h1-8,14H,9-10H2.
What are the key properties of 2-[[4-(4-iodophenoxy)phenyl]sulfonylmethyl]thiirane?
2-[[4-(4-iodophenoxy)phenyl]sulfonylmethyl]thiirane has a molecular weight of 432.30 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-iodophenoxy)phenyl]sulfonylmethyl]thiirane is sourced from PubChem (CID 70682288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).