3-methoxyphenoxathiine

C13H10O2S — CID 18687730

IUPAC3-methoxyphenoxathiine
SMILESCOc1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/C13H10O2S/c1-14-9-6-7-13-11(8-9)15-10-4-2-3-5-12(10)16-13/h2-8H,1H3
InChIKeyIYSCKEWZEWNWQL-UHFFFAOYSA-N
MW230.29 g/mol
LogP3.95
Rot. Bonds1

About 3-methoxyphenoxathiine

3-methoxyphenoxathiine (PubChem CID 18687730) has the molecular formula C13H10O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is 3-methoxyphenoxathiine.

Molecular Properties

Compound Name3-methoxyphenoxathiine
PubChem CID18687730
Molecular FormulaC13H10O2S
Molecular Weight230.29 g/mol
Exact Mass230.04
IUPAC Name3-methoxyphenoxathiine
SMILESCOc1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/C13H10O2S/c1-14-9-6-7-13-11(8-9)15-10-4-2-3-5-12(10)16-13/h2-8H,1H3
InChIKeyIYSCKEWZEWNWQL-UHFFFAOYSA-N
XLogP3.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methoxyphenoxathiine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methoxyphenoxathiine?
The IUPAC name of 3-methoxyphenoxathiine (CID 18687730) is 3-methoxyphenoxathiine.
What is the SMILES notation for 3-methoxyphenoxathiine?
The canonical SMILES for 3-methoxyphenoxathiine is COc1ccc2c(c1)Oc1ccccc1S2.
What is the InChIKey of 3-methoxyphenoxathiine?
The InChIKey is IYSCKEWZEWNWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2S/c1-14-9-6-7-13-11(8-9)15-10-4-2-3-5-12(10)16-13/h2-8H,1H3.
What are the key properties of 3-methoxyphenoxathiine?
3-methoxyphenoxathiine has a molecular weight of 230.29 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxyphenoxathiine is sourced from PubChem (CID 18687730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).