5-iodo-6-methylsulfanylpyran-2-one

C6H5IO2S — CID 138976083

IUPAC5-iodo-6-methylsulfanylpyran-2-one
SMILESCSc1oc(=O)ccc1I
InChIInChI=1S/C6H5IO2S/c1-10-6-4(7)2-3-5(8)9-6/h2-3H,1H3
InChIKeyMOLBEGOUZPWEMT-UHFFFAOYSA-N
MW268.07 g/mol
LogP1.97
Rot. Bonds1

About 5-iodo-6-methylsulfanylpyran-2-one

5-iodo-6-methylsulfanylpyran-2-one (PubChem CID 138976083) has the molecular formula C6H5IO2S and a molecular weight of 268.07 g/mol. Its IUPAC name is 5-iodo-6-methylsulfanylpyran-2-one.

Molecular Properties

Compound Name5-iodo-6-methylsulfanylpyran-2-one
PubChem CID138976083
Molecular FormulaC6H5IO2S
Molecular Weight268.07 g/mol
Exact Mass267.91
IUPAC Name5-iodo-6-methylsulfanylpyran-2-one
SMILESCSc1oc(=O)ccc1I
InChIInChI=1S/C6H5IO2S/c1-10-6-4(7)2-3-5(8)9-6/h2-3H,1H3
InChIKeyMOLBEGOUZPWEMT-UHFFFAOYSA-N
XLogP1.97
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.07
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Methylsulfanylpyran-2-one
CID 138976082
magnesium;2-methylsulfanyl-3H-pyran-3-id-6-one;chloride
CID 138976084

Frequently Asked Questions

What is the IUPAC name of 5-iodo-6-methylsulfanylpyran-2-one?
The IUPAC name of 5-iodo-6-methylsulfanylpyran-2-one (CID 138976083) is 5-iodo-6-methylsulfanylpyran-2-one.
What is the SMILES notation for 5-iodo-6-methylsulfanylpyran-2-one?
The canonical SMILES for 5-iodo-6-methylsulfanylpyran-2-one is CSc1oc(=O)ccc1I.
What is the InChIKey of 5-iodo-6-methylsulfanylpyran-2-one?
The InChIKey is MOLBEGOUZPWEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5IO2S/c1-10-6-4(7)2-3-5(8)9-6/h2-3H,1H3.
What are the key properties of 5-iodo-6-methylsulfanylpyran-2-one?
5-iodo-6-methylsulfanylpyran-2-one has a molecular weight of 268.07 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6-methylsulfanylpyran-2-one is sourced from PubChem (CID 138976083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).