2,3-dihydro-1,4-benzoxathiin-2-yl(oxan-4-yl)methanone

C14H16O3S — CID 106600705

IUPAC2,3-dihydro-1,4-benzoxathiin-2-yl(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)C1CSc2ccccc2O1
InChIInChI=1S/C14H16O3S/c15-14(10-5-7-16-8-6-10)12-9-18-13-4-2-1-3-11(13)17-12/h1-4,10,12H,5-9H2
InChIKeyQWFHYDWRBIRZHO-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.54
Rot. Bonds2

About 2,3-dihydro-1,4-benzoxathiin-2-yl(oxan-4-yl)methanone

2,3-dihydro-1,4-benzoxathiin-2-yl(oxan-4-yl)methanone (PubChem CID 106600705) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzoxathiin-2-yl(oxan-4-yl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzoxathiin-2-yl(oxan-4-yl)methanone
PubChem CID106600705
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Name2,3-dihydro-1,4-benzoxathiin-2-yl(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)C1CSc2ccccc2O1
InChIInChI=1S/C14H16O3S/c15-14(10-5-7-16-8-6-10)12-9-18-13-4-2-1-3-11(13)17-12/h1-4,10,12H,5-9H2
InChIKeyQWFHYDWRBIRZHO-UHFFFAOYSA-N
XLogP2.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzoxathiin-2-yl(oxan-4-yl)methanone?
The IUPAC name of 2,3-dihydro-1,4-benzoxathiin-2-yl(oxan-4-yl)methanone (CID 106600705) is 2,3-dihydro-1,4-benzoxathiin-2-yl(oxan-4-yl)methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzoxathiin-2-yl(oxan-4-yl)methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzoxathiin-2-yl(oxan-4-yl)methanone is O=C(C1CCOCC1)C1CSc2ccccc2O1.
What is the InChIKey of 2,3-dihydro-1,4-benzoxathiin-2-yl(oxan-4-yl)methanone?
The InChIKey is QWFHYDWRBIRZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S/c15-14(10-5-7-16-8-6-10)12-9-18-13-4-2-1-3-11(13)17-12/h1-4,10,12H,5-9H2.
What are the key properties of 2,3-dihydro-1,4-benzoxathiin-2-yl(oxan-4-yl)methanone?
2,3-dihydro-1,4-benzoxathiin-2-yl(oxan-4-yl)methanone has a molecular weight of 264.35 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzoxathiin-2-yl(oxan-4-yl)methanone is sourced from PubChem (CID 106600705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).