1-phenoxathiin-2-ylpropan-1-one

C15H12O2S — CID 515179

IUPAC1-phenoxathiin-2-ylpropan-1-one
SMILESCCC(=O)c1ccc2c(c1)Sc1ccccc1O2
InChIInChI=1S/C15H12O2S/c1-2-11(16)10-7-8-13-15(9-10)18-14-6-4-3-5-12(14)17-13/h3-9H,2H2,1H3
InChIKeyNDLFGXSBOGGPOQ-UHFFFAOYSA-N
MW256.33 g/mol
LogP4.54
Rot. Bonds2

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

1-phenoxathiin-2-ylpropan-1-one (PubChem CID 515179) has the molecular formula C15H12O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is 1-phenoxathiin-2-ylpropan-1-one.

Molecular Properties

Compound Name1-phenoxathiin-2-ylpropan-1-one
PubChem CID515179
Molecular FormulaC15H12O2S
Molecular Weight256.33 g/mol
Exact Mass256.06
IUPAC Name1-phenoxathiin-2-ylpropan-1-one
SMILESCCC(=O)c1ccc2c(c1)Sc1ccccc1O2
InChIInChI=1S/C15H12O2S/c1-2-11(16)10-7-8-13-15(9-10)18-14-6-4-3-5-12(14)17-13/h3-9H,2H2,1H3
InChIKeyNDLFGXSBOGGPOQ-UHFFFAOYSA-N
XLogP4.54
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 ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(10,10-Dioxophenoxathiin-2-yl)ethanone
CID 515177
2-(4-methoxyphenyl)-4H-thiochromen-4-one
CID 2324877
1-(4-Ethoxyphenyl)-3-[4-(methylthio)phenyl]-2-propen-1-one
CID 5378514
(Z)-3-(4-methoxybenzylidene)thiochroman-4-one
CID 6364803
4H-1-Benzothiopyran-4-one, 7-methoxy-2-phenyl-
CID 100774
7-Methoxythiochroman-4-one
CID 849527
(E)-2-(4-fluorophenyl)sulfanyl-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
CID 24957424
Ethanone, 1-(4-(4-(methylsulfonyl)phenoxy)phenyl)-
CID 514879
(E)-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378221
4H-1-Benzopyran-4-one, 2,3-dihydro-3-((4-methoxyphenyl)methylene)-6-(methylthio)-, (E)-
CID 6449192
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-((2-methoxyphenyl)methylene)-, (Z)-
CID 6449196
2,8-Dimethylphenoxathiin
CID 186060

Frequently Asked Questions

What is the IUPAC name of 1-phenoxathiin-2-ylpropan-1-one?
The IUPAC name of 1-phenoxathiin-2-ylpropan-1-one (CID 515179) is 1-phenoxathiin-2-ylpropan-1-one.
What is the SMILES notation for 1-phenoxathiin-2-ylpropan-1-one?
The canonical SMILES for 1-phenoxathiin-2-ylpropan-1-one is CCC(=O)c1ccc2c(c1)Sc1ccccc1O2.
What is the InChIKey of 1-phenoxathiin-2-ylpropan-1-one?
The InChIKey is NDLFGXSBOGGPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O2S/c1-2-11(16)10-7-8-13-15(9-10)18-14-6-4-3-5-12(14)17-13/h3-9H,2H2,1H3.
What are the key properties of 1-phenoxathiin-2-ylpropan-1-one?
1-phenoxathiin-2-ylpropan-1-one has a molecular weight of 256.33 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxathiin-2-ylpropan-1-one is sourced from PubChem (CID 515179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).