3-iodophenoxathiine

C12H7IOS — CID 15828788

IUPAC3-iodophenoxathiine
SMILESIc1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/C12H7IOS/c13-8-5-6-12-10(7-8)14-9-3-1-2-4-11(9)15-12/h1-7H
InChIKeyJWCBDNMOEJVZMX-UHFFFAOYSA-N
MW326.16 g/mol
LogP4.55
Rot. Bonds

About 3-iodophenoxathiine

3-iodophenoxathiine (PubChem CID 15828788) has the molecular formula C12H7IOS and a molecular weight of 326.16 g/mol. Its IUPAC name is 3-iodophenoxathiine.

Molecular Properties

Compound Name3-iodophenoxathiine
PubChem CID15828788
Molecular FormulaC12H7IOS
Molecular Weight326.16 g/mol
Exact Mass325.93
IUPAC Name3-iodophenoxathiine
SMILESIc1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/C12H7IOS/c13-8-5-6-12-10(7-8)14-9-3-1-2-4-11(9)15-12/h1-7H
InChIKeyJWCBDNMOEJVZMX-UHFFFAOYSA-N
XLogP4.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 54.55
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 3-iodophenoxathiine?
The IUPAC name of 3-iodophenoxathiine (CID 15828788) is 3-iodophenoxathiine.
What is the SMILES notation for 3-iodophenoxathiine?
The canonical SMILES for 3-iodophenoxathiine is Ic1ccc2c(c1)Oc1ccccc1S2.
What is the InChIKey of 3-iodophenoxathiine?
The InChIKey is JWCBDNMOEJVZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7IOS/c13-8-5-6-12-10(7-8)14-9-3-1-2-4-11(9)15-12/h1-7H.
What are the key properties of 3-iodophenoxathiine?
3-iodophenoxathiine has a molecular weight of 326.16 g/mol, XLogP of 4.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodophenoxathiine is sourced from PubChem (CID 15828788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).