1-(2,3-dihydro-1,4-benzoxathiin-2-yl)hex-5-yn-1-one

C14H14O2S — CID 106600845

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-2-yl)hex-5-yn-1-one
SMILESC#CCCCC(=O)C1CSc2ccccc2O1
InChIInChI=1S/C14H14O2S/c1-2-3-4-7-11(15)13-10-17-14-9-6-5-8-12(14)16-13/h1,5-6,8-9,13H,3-4,7,10H2
InChIKeyDKTBIPWDYMUGAO-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.91
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)hex-5-yn-1-one

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)hex-5-yn-1-one (PubChem CID 106600845) has the molecular formula C14H14O2S and a molecular weight of 246.33 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)hex-5-yn-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)hex-5-yn-1-one
PubChem CID106600845
Molecular FormulaC14H14O2S
Molecular Weight246.33 g/mol
Exact Mass246.07
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)hex-5-yn-1-one
SMILESC#CCCCC(=O)C1CSc2ccccc2O1
InChIInChI=1S/C14H14O2S/c1-2-3-4-7-11(15)13-10-17-14-9-6-5-8-12(14)16-13/h1,5-6,8-9,13H,3-4,7,10H2
InChIKeyDKTBIPWDYMUGAO-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dichlorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone
CID 106600667
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-propan-2-yloxyethanone
CID 106600878
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3,5-dimethylphenyl)ethanone
CID 106600749
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 106600796
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-ethylheptan-1-one
CID 106600750
2,3-dihydro-1,4-benzoxathiin-2-yl(oxan-4-yl)methanone
CID 106600705
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylpentan-1-one
CID 107896448
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 106600843
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 106600757
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone
CID 106600644
2-(5-bromo-3-pyridinyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone
CID 106600819
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-methylimidazol-2-yl)ethanone
CID 106600735

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)hex-5-yn-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)hex-5-yn-1-one (CID 106600845) is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)hex-5-yn-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)hex-5-yn-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)hex-5-yn-1-one is C#CCCCC(=O)C1CSc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)hex-5-yn-1-one?
The InChIKey is DKTBIPWDYMUGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2S/c1-2-3-4-7-11(15)13-10-17-14-9-6-5-8-12(14)16-13/h1,5-6,8-9,13H,3-4,7,10H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)hex-5-yn-1-one?
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)hex-5-yn-1-one has a molecular weight of 246.33 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)hex-5-yn-1-one is sourced from PubChem (CID 106600845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).