1-[(10S)-10-oxophenoxathiin-2-yl]ethanone

C14H10O3S — CID 515176

IUPAC1-[(10S)-10-oxophenoxathiin-2-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)[S@@](=O)c1ccccc1O2
InChIInChI=1S/C14H10O3S/c1-9(15)10-6-7-12-14(8-10)18(16)13-5-3-2-4-11(13)17-12/h2-8H,1H3/t18-/m0/s1
InChIKeyTXGIVGWRAKKNRM-SFHVURJKSA-N
MW258.30 g/mol
LogP3.16
Rot. Bonds1

About 1-[(10S)-10-oxophenoxathiin-2-yl]ethanone

1-[(10S)-10-oxophenoxathiin-2-yl]ethanone (PubChem CID 515176) has the molecular formula C14H10O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is 1-[(10S)-10-oxophenoxathiin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(10S)-10-oxophenoxathiin-2-yl]ethanone
PubChem CID515176
Molecular FormulaC14H10O3S
Molecular Weight258.30 g/mol
Exact Mass258.04
IUPAC Name1-[(10S)-10-oxophenoxathiin-2-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)[S@@](=O)c1ccccc1O2
InChIInChI=1S/C14H10O3S/c1-9(15)10-6-7-12-14(8-10)18(16)13-5-3-2-4-11(13)17-12/h2-8H,1H3/t18-/m0/s1
InChIKeyTXGIVGWRAKKNRM-SFHVURJKSA-N
XLogP3.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(10S)-10-oxophenoxathiin-2-yl]ethanone?
The IUPAC name of 1-[(10S)-10-oxophenoxathiin-2-yl]ethanone (CID 515176) is 1-[(10S)-10-oxophenoxathiin-2-yl]ethanone.
What is the SMILES notation for 1-[(10S)-10-oxophenoxathiin-2-yl]ethanone?
The canonical SMILES for 1-[(10S)-10-oxophenoxathiin-2-yl]ethanone is CC(=O)c1ccc2c(c1)[S@@](=O)c1ccccc1O2.
What is the InChIKey of 1-[(10S)-10-oxophenoxathiin-2-yl]ethanone?
The InChIKey is TXGIVGWRAKKNRM-SFHVURJKSA-N. The full InChI is InChI=1S/C14H10O3S/c1-9(15)10-6-7-12-14(8-10)18(16)13-5-3-2-4-11(13)17-12/h2-8H,1H3/t18-/m0/s1.
What are the key properties of 1-[(10S)-10-oxophenoxathiin-2-yl]ethanone?
1-[(10S)-10-oxophenoxathiin-2-yl]ethanone has a molecular weight of 258.30 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(10S)-10-oxophenoxathiin-2-yl]ethanone is sourced from PubChem (CID 515176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).