7-iodo-1H-isothiochromen-4-one

C9H7IOS — CID 59199322

IUPAC7-iodo-1H-isothiochromen-4-one
SMILESO=C1CSCc2cc(I)ccc21
InChIInChI=1S/C9H7IOS/c10-7-1-2-8-6(3-7)4-12-5-9(8)11/h1-3H,4-5H2
InChIKeyQEOYBMINTWSFSA-UHFFFAOYSA-N
MW290.12 g/mol
LogP2.72
Rot. Bonds

About 7-iodo-1H-isothiochromen-4-one

7-iodo-1H-isothiochromen-4-one (PubChem CID 59199322) has the molecular formula C9H7IOS and a molecular weight of 290.12 g/mol. Its IUPAC name is 7-iodo-1H-isothiochromen-4-one.

Molecular Properties

Compound Name7-iodo-1H-isothiochromen-4-one
PubChem CID59199322
Molecular FormulaC9H7IOS
Molecular Weight290.12 g/mol
Exact Mass289.93
IUPAC Name7-iodo-1H-isothiochromen-4-one
SMILESO=C1CSCc2cc(I)ccc21
InChIInChI=1S/C9H7IOS/c10-7-1-2-8-6(3-7)4-12-5-9(8)11/h1-3H,4-5H2
InChIKeyQEOYBMINTWSFSA-UHFFFAOYSA-N
XLogP2.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 52.72
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 7-iodo-1H-isothiochromen-4-one?
The IUPAC name of 7-iodo-1H-isothiochromen-4-one (CID 59199322) is 7-iodo-1H-isothiochromen-4-one.
What is the SMILES notation for 7-iodo-1H-isothiochromen-4-one?
The canonical SMILES for 7-iodo-1H-isothiochromen-4-one is O=C1CSCc2cc(I)ccc21.
What is the InChIKey of 7-iodo-1H-isothiochromen-4-one?
The InChIKey is QEOYBMINTWSFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IOS/c10-7-1-2-8-6(3-7)4-12-5-9(8)11/h1-3H,4-5H2.
What are the key properties of 7-iodo-1H-isothiochromen-4-one?
7-iodo-1H-isothiochromen-4-one has a molecular weight of 290.12 g/mol, XLogP of 2.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-1H-isothiochromen-4-one is sourced from PubChem (CID 59199322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).