1-phenoxathiin-3-ylethanone

C14H10O2S — CID 618023

IUPAC1-phenoxathiin-3-ylethanone
SMILESCC(=O)c1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/C14H10O2S/c1-9(15)10-6-7-14-12(8-10)16-11-4-2-3-5-13(11)17-14/h2-8H,1H3
InChIKeyFVTOCDRZMDMSRE-UHFFFAOYSA-N
MW242.30 g/mol
LogP4.15
Rot. Bonds1

About 1-phenoxathiin-3-ylethanone

1-phenoxathiin-3-ylethanone (PubChem CID 618023) has the molecular formula C14H10O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is 1-phenoxathiin-3-ylethanone.

Molecular Properties

Compound Name1-phenoxathiin-3-ylethanone
PubChem CID618023
Molecular FormulaC14H10O2S
Molecular Weight242.30 g/mol
Exact Mass242.04
IUPAC Name1-phenoxathiin-3-ylethanone
SMILESCC(=O)c1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/C14H10O2S/c1-9(15)10-6-7-14-12(8-10)16-11-4-2-3-5-13(11)17-14/h2-8H,1H3
InChIKeyFVTOCDRZMDMSRE-UHFFFAOYSA-N
XLogP4.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-phenoxathiin-3-ylethanone?
The IUPAC name of 1-phenoxathiin-3-ylethanone (CID 618023) is 1-phenoxathiin-3-ylethanone.
What is the SMILES notation for 1-phenoxathiin-3-ylethanone?
The canonical SMILES for 1-phenoxathiin-3-ylethanone is CC(=O)c1ccc2c(c1)Oc1ccccc1S2.
What is the InChIKey of 1-phenoxathiin-3-ylethanone?
The InChIKey is FVTOCDRZMDMSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O2S/c1-9(15)10-6-7-14-12(8-10)16-11-4-2-3-5-13(11)17-14/h2-8H,1H3.
What are the key properties of 1-phenoxathiin-3-ylethanone?
1-phenoxathiin-3-ylethanone has a molecular weight of 242.30 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxathiin-3-ylethanone is sourced from PubChem (CID 618023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).