1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylpentan-1-one

C14H18O2S — CID 107896448

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylpentan-1-one
SMILESCCCC(C)C(=O)C1CSc2ccccc2O1
InChIInChI=1S/C14H18O2S/c1-3-6-10(2)14(15)12-9-17-13-8-5-4-7-11(13)16-12/h4-5,7-8,10,12H,3,6,9H2,1-2H3
InChIKeyXWZYPVXJOXGZBL-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.55
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylpentan-1-one

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylpentan-1-one (PubChem CID 107896448) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylpentan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylpentan-1-one
PubChem CID107896448
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylpentan-1-one
SMILESCCCC(C)C(=O)C1CSc2ccccc2O1
InChIInChI=1S/C14H18O2S/c1-3-6-10(2)14(15)12-9-17-13-8-5-4-7-11(13)16-12/h4-5,7-8,10,12H,3,6,9H2,1-2H3
InChIKeyXWZYPVXJOXGZBL-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-ethylheptan-1-one
CID 106600750
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-propan-2-yloxyethanone
CID 106600878
2,3-dihydro-1,4-benzoxathiin-2-yl-(4-methylphenyl)methanone
CID 106600800
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3,5-dimethylphenyl)ethanone
CID 106600749
[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone
CID 95351683
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)hex-5-yn-1-one
CID 106600845
2,3-dihydro-1,4-benzoxathiin-2-yl-(1-propylpyrazol-4-yl)methanone
CID 106600693
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-methylpentyl]hydrazine
CID 107895416
2,3-dihydro-1,4-benzoxathiin-2-yl(oxan-4-yl)methanone
CID 106600705
2,3-dihydro-1,4-benzoxathiin-2-yl-(2,4-dimethylpiperazin-1-yl)methanone
CID 71877119
2-[[(2S)-2,3-dihydro-1,4-benzoxathiine-2-carbonyl]amino]-2-methylpropanoic acid
CID 125151997

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylpentan-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylpentan-1-one (CID 107896448) is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylpentan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylpentan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylpentan-1-one is CCCC(C)C(=O)C1CSc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylpentan-1-one?
The InChIKey is XWZYPVXJOXGZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-3-6-10(2)14(15)12-9-17-13-8-5-4-7-11(13)16-12/h4-5,7-8,10,12H,3,6,9H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylpentan-1-one?
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylpentan-1-one has a molecular weight of 250.36 g/mol, XLogP of 3.55, 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)-2-methylpentan-1-one is sourced from PubChem (CID 107896448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).