1-methylphenoxathiine

C13H10OS — CID 10846307

IUPAC1-methylphenoxathiine
SMILESCc1cccc2c1Sc1ccccc1O2
InChIInChI=1S/C13H10OS/c1-9-5-4-7-11-13(9)15-12-8-3-2-6-10(12)14-11/h2-8H,1H3
InChIKeyUGFMYKUFBSSFKP-UHFFFAOYSA-N
MW214.29 g/mol
LogP4.25
Rot. Bonds

About 1-methylphenoxathiine

1-methylphenoxathiine (PubChem CID 10846307) has the molecular formula C13H10OS and a molecular weight of 214.29 g/mol. Its IUPAC name is 1-methylphenoxathiine.

Molecular Properties

Compound Name1-methylphenoxathiine
PubChem CID10846307
Molecular FormulaC13H10OS
Molecular Weight214.29 g/mol
Exact Mass214.05
IUPAC Name1-methylphenoxathiine
SMILESCc1cccc2c1Sc1ccccc1O2
InChIInChI=1S/C13H10OS/c1-9-5-4-7-11-13(9)15-12-8-3-2-6-10(12)14-11/h2-8H,1H3
InChIKeyUGFMYKUFBSSFKP-UHFFFAOYSA-N
XLogP4.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methylphenoxathiine?
The IUPAC name of 1-methylphenoxathiine (CID 10846307) is 1-methylphenoxathiine.
What is the SMILES notation for 1-methylphenoxathiine?
The canonical SMILES for 1-methylphenoxathiine is Cc1cccc2c1Sc1ccccc1O2.
What is the InChIKey of 1-methylphenoxathiine?
The InChIKey is UGFMYKUFBSSFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10OS/c1-9-5-4-7-11-13(9)15-12-8-3-2-6-10(12)14-11/h2-8H,1H3.
What are the key properties of 1-methylphenoxathiine?
1-methylphenoxathiine has a molecular weight of 214.29 g/mol, XLogP of 4.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylphenoxathiine is sourced from PubChem (CID 10846307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).