1-methylphenoxathiine 10,10-dioxide

C13H10O3S — CID 10490634

IUPAC1-methylphenoxathiine 10,10-dioxide
SMILESCc1cccc2c1S(=O)(=O)c1ccccc1O2
InChIInChI=1S/C13H10O3S/c1-9-5-4-7-11-13(9)17(14,15)12-8-3-2-6-10(12)16-11/h2-8H,1H3
InChIKeyIDVITXXPXBFSHC-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.93
Rot. Bonds

About 1-methylphenoxathiine 10,10-dioxide

1-methylphenoxathiine 10,10-dioxide (PubChem CID 10490634) has the molecular formula C13H10O3S and a molecular weight of 246.29 g/mol. Its IUPAC name is 1-methylphenoxathiine 10,10-dioxide.

Molecular Properties

Compound Name1-methylphenoxathiine 10,10-dioxide
PubChem CID10490634
Molecular FormulaC13H10O3S
Molecular Weight246.29 g/mol
Exact Mass246.04
IUPAC Name1-methylphenoxathiine 10,10-dioxide
SMILESCc1cccc2c1S(=O)(=O)c1ccccc1O2
InChIInChI=1S/C13H10O3S/c1-9-5-4-7-11-13(9)17(14,15)12-8-3-2-6-10(12)16-11/h2-8H,1H3
InChIKeyIDVITXXPXBFSHC-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 1-methylphenoxathiine 10,10-dioxide?
The IUPAC name of 1-methylphenoxathiine 10,10-dioxide (CID 10490634) is 1-methylphenoxathiine 10,10-dioxide.
What is the SMILES notation for 1-methylphenoxathiine 10,10-dioxide?
The canonical SMILES for 1-methylphenoxathiine 10,10-dioxide is Cc1cccc2c1S(=O)(=O)c1ccccc1O2.
What is the InChIKey of 1-methylphenoxathiine 10,10-dioxide?
The InChIKey is IDVITXXPXBFSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O3S/c1-9-5-4-7-11-13(9)17(14,15)12-8-3-2-6-10(12)16-11/h2-8H,1H3.
What are the key properties of 1-methylphenoxathiine 10,10-dioxide?
1-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 1-methylphenoxathiine 10,10-dioxide is sourced from PubChem (CID 10490634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).