1-phenoxathiin-3-ylpropan-2-one

C15H12O2S — CID 170962593

IUPAC1-phenoxathiin-3-ylpropan-2-one
SMILESCC(=O)Cc1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/C15H12O2S/c1-10(16)8-11-6-7-15-13(9-11)17-12-4-2-3-5-14(12)18-15/h2-7,9H,8H2,1H3
InChIKeyZGIIQBCDSJEOFJ-UHFFFAOYSA-N
MW256.33 g/mol
LogP4.07
Rot. Bonds2

About 1-phenoxathiin-3-ylpropan-2-one

1-phenoxathiin-3-ylpropan-2-one (PubChem CID 170962593) has the molecular formula C15H12O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is 1-phenoxathiin-3-ylpropan-2-one.

Molecular Properties

Compound Name1-phenoxathiin-3-ylpropan-2-one
PubChem CID170962593
Molecular FormulaC15H12O2S
Molecular Weight256.33 g/mol
Exact Mass256.06
IUPAC Name1-phenoxathiin-3-ylpropan-2-one
SMILESCC(=O)Cc1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/C15H12O2S/c1-10(16)8-11-6-7-15-13(9-11)17-12-4-2-3-5-14(12)18-15/h2-7,9H,8H2,1H3
InChIKeyZGIIQBCDSJEOFJ-UHFFFAOYSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-phenoxathiin-3-ylpropan-2-one?
The IUPAC name of 1-phenoxathiin-3-ylpropan-2-one (CID 170962593) is 1-phenoxathiin-3-ylpropan-2-one.
What is the SMILES notation for 1-phenoxathiin-3-ylpropan-2-one?
The canonical SMILES for 1-phenoxathiin-3-ylpropan-2-one is CC(=O)Cc1ccc2c(c1)Oc1ccccc1S2.
What is the InChIKey of 1-phenoxathiin-3-ylpropan-2-one?
The InChIKey is ZGIIQBCDSJEOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O2S/c1-10(16)8-11-6-7-15-13(9-11)17-12-4-2-3-5-14(12)18-15/h2-7,9H,8H2,1H3.
What are the key properties of 1-phenoxathiin-3-ylpropan-2-one?
1-phenoxathiin-3-ylpropan-2-one has a molecular weight of 256.33 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxathiin-3-ylpropan-2-one is sourced from PubChem (CID 170962593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).