4-(4-iodophenyl)phenoxathiine

C18H11IOS — CID 134915992

IUPAC4-(4-iodophenyl)phenoxathiine
SMILESIc1ccc(-c2cccc3c2Oc2ccccc2S3)cc1
InChIInChI=1S/C18H11IOS/c19-13-10-8-12(9-11-13)14-4-3-7-17-18(14)20-15-5-1-2-6-16(15)21-17/h1-11H
InChIKeyKPWICYBCWGCITG-UHFFFAOYSA-N
MW402.26 g/mol
LogP6.22
Rot. Bonds1

About 4-(4-iodophenyl)phenoxathiine

4-(4-iodophenyl)phenoxathiine (PubChem CID 134915992) has the molecular formula C18H11IOS and a molecular weight of 402.26 g/mol. Its IUPAC name is 4-(4-iodophenyl)phenoxathiine.

Molecular Properties

Compound Name4-(4-iodophenyl)phenoxathiine
PubChem CID134915992
Molecular FormulaC18H11IOS
Molecular Weight402.26 g/mol
Exact Mass401.96
IUPAC Name4-(4-iodophenyl)phenoxathiine
SMILESIc1ccc(-c2cccc3c2Oc2ccccc2S3)cc1
InChIInChI=1S/C18H11IOS/c19-13-10-8-12(9-11-13)14-4-3-7-17-18(14)20-15-5-1-2-6-16(15)21-17/h1-11H
InChIKeyKPWICYBCWGCITG-UHFFFAOYSA-N
XLogP6.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.26
LogP ≤ 56.22
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 4-(4-iodophenyl)phenoxathiine?
The IUPAC name of 4-(4-iodophenyl)phenoxathiine (CID 134915992) is 4-(4-iodophenyl)phenoxathiine.
What is the SMILES notation for 4-(4-iodophenyl)phenoxathiine?
The canonical SMILES for 4-(4-iodophenyl)phenoxathiine is Ic1ccc(-c2cccc3c2Oc2ccccc2S3)cc1.
What is the InChIKey of 4-(4-iodophenyl)phenoxathiine?
The InChIKey is KPWICYBCWGCITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11IOS/c19-13-10-8-12(9-11-13)14-4-3-7-17-18(14)20-15-5-1-2-6-16(15)21-17/h1-11H.
What are the key properties of 4-(4-iodophenyl)phenoxathiine?
4-(4-iodophenyl)phenoxathiine has a molecular weight of 402.26 g/mol, XLogP of 6.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodophenyl)phenoxathiine is sourced from PubChem (CID 134915992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).