1,4-oxathian-3-yl benzoate

C11H12O3S — CID 122377399

IUPAC1,4-oxathian-3-yl benzoate
SMILESO=C(OC1COCCS1)c1ccccc1
InChIInChI=1S/C11H12O3S/c12-11(9-4-2-1-3-5-9)14-10-8-13-6-7-15-10/h1-5,10H,6-8H2
InChIKeyINPYCPNUBRFRPP-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.93
Rot. Bonds2

About 1,4-oxathian-3-yl benzoate

1,4-oxathian-3-yl benzoate (PubChem CID 122377399) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 1,4-oxathian-3-yl benzoate.

Molecular Properties

Compound Name1,4-oxathian-3-yl benzoate
PubChem CID122377399
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name1,4-oxathian-3-yl benzoate
SMILESO=C(OC1COCCS1)c1ccccc1
InChIInChI=1S/C11H12O3S/c12-11(9-4-2-1-3-5-9)14-10-8-13-6-7-15-10/h1-5,10H,6-8H2
InChIKeyINPYCPNUBRFRPP-UHFFFAOYSA-N
XLogP1.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
[(3R)-4-hydroxyoxan-3-yl] benzoate
CID 155182025
(4-aminooxan-3-yl) benzoate
CID 68668779
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
(5-oxooxolan-3-yl) benzoate
CID 85106877
1,5-dithiocan-3-yl benzoate
CID 20737187
[(1R,2S)-1-oxo-1,3-dithiolan-2-yl] benzoate
CID 134927403
[(3R,4R)-4-phenyloxolan-3-yl] benzoate
CID 126600996
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(2S,3R,4R,5R)-2-chloro-4,5-dihydroxyoxan-3-yl] benzoate
CID 67675297
(4,4-difluorooxolan-3-yl) benzoate
CID 152635930

Frequently Asked Questions

What is the IUPAC name of 1,4-oxathian-3-yl benzoate?
The IUPAC name of 1,4-oxathian-3-yl benzoate (CID 122377399) is 1,4-oxathian-3-yl benzoate.
What is the SMILES notation for 1,4-oxathian-3-yl benzoate?
The canonical SMILES for 1,4-oxathian-3-yl benzoate is O=C(OC1COCCS1)c1ccccc1.
What is the InChIKey of 1,4-oxathian-3-yl benzoate?
The InChIKey is INPYCPNUBRFRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c12-11(9-4-2-1-3-5-9)14-10-8-13-6-7-15-10/h1-5,10H,6-8H2.
What are the key properties of 1,4-oxathian-3-yl benzoate?
1,4-oxathian-3-yl benzoate has a molecular weight of 224.28 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-oxathian-3-yl benzoate is sourced from PubChem (CID 122377399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).