3-fluoro-7-methylphenoxathiine

C13H9FOS — CID 154720628

IUPAC3-fluoro-7-methylphenoxathiine
SMILESCc1ccc2c(c1)Oc1cc(F)ccc1S2
InChIInChI=1S/C13H9FOS/c1-8-2-4-12-10(6-8)15-11-7-9(14)3-5-13(11)16-12/h2-7H,1H3
InChIKeyRAUHSMINOPGGJY-UHFFFAOYSA-N
MW232.28 g/mol
LogP4.39
Rot. Bonds

About 3-fluoro-7-methylphenoxathiine

3-fluoro-7-methylphenoxathiine (PubChem CID 154720628) has the molecular formula C13H9FOS and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-fluoro-7-methylphenoxathiine.

Molecular Properties

Compound Name3-fluoro-7-methylphenoxathiine
PubChem CID154720628
Molecular FormulaC13H9FOS
Molecular Weight232.28 g/mol
Exact Mass232.04
IUPAC Name3-fluoro-7-methylphenoxathiine
SMILESCc1ccc2c(c1)Oc1cc(F)ccc1S2
InChIInChI=1S/C13H9FOS/c1-8-2-4-12-10(6-8)15-11-7-9(14)3-5-13(11)16-12/h2-7H,1H3
InChIKeyRAUHSMINOPGGJY-UHFFFAOYSA-N
XLogP4.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-methylphenoxathiine?
The IUPAC name of 3-fluoro-7-methylphenoxathiine (CID 154720628) is 3-fluoro-7-methylphenoxathiine.
What is the SMILES notation for 3-fluoro-7-methylphenoxathiine?
The canonical SMILES for 3-fluoro-7-methylphenoxathiine is Cc1ccc2c(c1)Oc1cc(F)ccc1S2.
What is the InChIKey of 3-fluoro-7-methylphenoxathiine?
The InChIKey is RAUHSMINOPGGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FOS/c1-8-2-4-12-10(6-8)15-11-7-9(14)3-5-13(11)16-12/h2-7H,1H3.
What are the key properties of 3-fluoro-7-methylphenoxathiine?
3-fluoro-7-methylphenoxathiine has a molecular weight of 232.28 g/mol, XLogP of 4.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-methylphenoxathiine is sourced from PubChem (CID 154720628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).