3-methylphenoxathiine 10,10-dioxide

C13H10O3S — CID 15259943

IUPAC3-methylphenoxathiine 10,10-dioxide
SMILESCc1ccc2c(c1)Oc1ccccc1S2(=O)=O
InChIInChI=1S/C13H10O3S/c1-9-6-7-13-11(8-9)16-10-4-2-3-5-12(10)17(13,14)15/h2-8H,1H3
InChIKeyCBLCADUNWWRLLJ-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.93
Rot. Bonds

About 3-methylphenoxathiine 10,10-dioxide

3-methylphenoxathiine 10,10-dioxide (PubChem CID 15259943) has the molecular formula C13H10O3S and a molecular weight of 246.29 g/mol. Its IUPAC name is 3-methylphenoxathiine 10,10-dioxide.

Molecular Properties

Compound Name3-methylphenoxathiine 10,10-dioxide
PubChem CID15259943
Molecular FormulaC13H10O3S
Molecular Weight246.29 g/mol
Exact Mass246.04
IUPAC Name3-methylphenoxathiine 10,10-dioxide
SMILESCc1ccc2c(c1)Oc1ccccc1S2(=O)=O
InChIInChI=1S/C13H10O3S/c1-9-6-7-13-11(8-9)16-10-4-2-3-5-12(10)17(13,14)15/h2-8H,1H3
InChIKeyCBLCADUNWWRLLJ-UHFFFAOYSA-N
XLogP2.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylphenoxathiine 10,10-dioxide?
The IUPAC name of 3-methylphenoxathiine 10,10-dioxide (CID 15259943) is 3-methylphenoxathiine 10,10-dioxide.
What is the SMILES notation for 3-methylphenoxathiine 10,10-dioxide?
The canonical SMILES for 3-methylphenoxathiine 10,10-dioxide is Cc1ccc2c(c1)Oc1ccccc1S2(=O)=O.
What is the InChIKey of 3-methylphenoxathiine 10,10-dioxide?
The InChIKey is CBLCADUNWWRLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O3S/c1-9-6-7-13-11(8-9)16-10-4-2-3-5-12(10)17(13,14)15/h2-8H,1H3.
What are the key properties of 3-methylphenoxathiine 10,10-dioxide?
3-methylphenoxathiine 10,10-dioxide has a molecular weight of 246.29 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylphenoxathiine 10,10-dioxide is sourced from PubChem (CID 15259943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).