1-(6-phenyl-2,3-dihydro-1,4-oxathiin-5-yl)ethanone

C12H12O2S — CID 134878384

IUPAC1-(6-phenyl-2,3-dihydro-1,4-oxathiin-5-yl)ethanone
SMILESCC(=O)C1=C(c2ccccc2)OCCS1
InChIInChI=1S/C12H12O2S/c1-9(13)12-11(14-7-8-15-12)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyCBZQWISZNRFESH-UHFFFAOYSA-N
MW220.29 g/mol
LogP2.71
Rot. Bonds2

About 1-(6-phenyl-2,3-dihydro-1,4-oxathiin-5-yl)ethanone

1-(6-phenyl-2,3-dihydro-1,4-oxathiin-5-yl)ethanone (PubChem CID 134878384) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is 1-(6-phenyl-2,3-dihydro-1,4-oxathiin-5-yl)ethanone.

Molecular Properties

Compound Name1-(6-phenyl-2,3-dihydro-1,4-oxathiin-5-yl)ethanone
PubChem CID134878384
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Name1-(6-phenyl-2,3-dihydro-1,4-oxathiin-5-yl)ethanone
SMILESCC(=O)C1=C(c2ccccc2)OCCS1
InChIInChI=1S/C12H12O2S/c1-9(13)12-11(14-7-8-15-12)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyCBZQWISZNRFESH-UHFFFAOYSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-phenyl-2,3-dihydro-1,4-oxathiin-5-yl)ethanone?
The IUPAC name of 1-(6-phenyl-2,3-dihydro-1,4-oxathiin-5-yl)ethanone (CID 134878384) is 1-(6-phenyl-2,3-dihydro-1,4-oxathiin-5-yl)ethanone.
What is the SMILES notation for 1-(6-phenyl-2,3-dihydro-1,4-oxathiin-5-yl)ethanone?
The canonical SMILES for 1-(6-phenyl-2,3-dihydro-1,4-oxathiin-5-yl)ethanone is CC(=O)C1=C(c2ccccc2)OCCS1.
What is the InChIKey of 1-(6-phenyl-2,3-dihydro-1,4-oxathiin-5-yl)ethanone?
The InChIKey is CBZQWISZNRFESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S/c1-9(13)12-11(14-7-8-15-12)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3.
What are the key properties of 1-(6-phenyl-2,3-dihydro-1,4-oxathiin-5-yl)ethanone?
1-(6-phenyl-2,3-dihydro-1,4-oxathiin-5-yl)ethanone has a molecular weight of 220.29 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-phenyl-2,3-dihydro-1,4-oxathiin-5-yl)ethanone is sourced from PubChem (CID 134878384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).