5-iodo-1,3-benzoxathiole

C7H5IOS — CID 71041502

IUPAC5-iodo-1,3-benzoxathiole
SMILESIc1ccc2c(c1)SCO2
InChIInChI=1S/C7H5IOS/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3H,4H2
InChIKeyKEMKQVHQXXKQPN-UHFFFAOYSA-N
MW264.09 g/mol
LogP2.73
Rot. Bonds

About 5-iodo-1,3-benzoxathiole

5-iodo-1,3-benzoxathiole (PubChem CID 71041502) has the molecular formula C7H5IOS and a molecular weight of 264.09 g/mol. Its IUPAC name is 5-iodo-1,3-benzoxathiole.

Molecular Properties

Compound Name5-iodo-1,3-benzoxathiole
PubChem CID71041502
Molecular FormulaC7H5IOS
Molecular Weight264.09 g/mol
Exact Mass263.91
IUPAC Name5-iodo-1,3-benzoxathiole
SMILESIc1ccc2c(c1)SCO2
InChIInChI=1S/C7H5IOS/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3H,4H2
InChIKeyKEMKQVHQXXKQPN-UHFFFAOYSA-N
XLogP2.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.09
LogP ≤ 52.73
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 5-iodo-1,3-benzoxathiole?
The IUPAC name of 5-iodo-1,3-benzoxathiole (CID 71041502) is 5-iodo-1,3-benzoxathiole.
What is the SMILES notation for 5-iodo-1,3-benzoxathiole?
The canonical SMILES for 5-iodo-1,3-benzoxathiole is Ic1ccc2c(c1)SCO2.
What is the InChIKey of 5-iodo-1,3-benzoxathiole?
The InChIKey is KEMKQVHQXXKQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5IOS/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3H,4H2.
What are the key properties of 5-iodo-1,3-benzoxathiole?
5-iodo-1,3-benzoxathiole has a molecular weight of 264.09 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1,3-benzoxathiole is sourced from PubChem (CID 71041502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).