1-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,4-oxathian-4-ium-4-yl)ethanone

C14H17O3S+ — CID 154010141

IUPAC1-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,4-oxathian-4-ium-4-yl)ethanone
SMILESO=C(C[S+]1CCOCC1)c1ccc2c(c1)CCO2
InChIInChI=1S/C14H17O3S/c15-13(10-18-7-5-16-6-8-18)11-1-2-14-12(9-11)3-4-17-14/h1-2,9H,3-8,10H2/q+1
InChIKeyRBGPEQXJEBCFNE-UHFFFAOYSA-N
MW265.35 g/mol
LogP1.45
Rot. Bonds3

About 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,4-oxathian-4-ium-4-yl)ethanone

1-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,4-oxathian-4-ium-4-yl)ethanone (PubChem CID 154010141) has the molecular formula C14H17O3S+ and a molecular weight of 265.35 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,4-oxathian-4-ium-4-yl)ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,4-oxathian-4-ium-4-yl)ethanone
PubChem CID154010141
Molecular FormulaC14H17O3S+
Molecular Weight265.35 g/mol
Exact Mass265.09
IUPAC Name1-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,4-oxathian-4-ium-4-yl)ethanone
SMILESO=C(C[S+]1CCOCC1)c1ccc2c(c1)CCO2
InChIInChI=1S/C14H17O3S/c15-13(10-18-7-5-16-6-8-18)11-1-2-14-12(9-11)3-4-17-14/h1-2,9H,3-8,10H2/q+1
InChIKeyRBGPEQXJEBCFNE-UHFFFAOYSA-N
XLogP1.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanal
CID 116821577
2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583
methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoate
CID 70925454
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 114974471
1-(2,3-dihydro-1-benzofuran-5-yl)-4-methylpentan-1-one
CID 43160511
1-(2,3-dihydro-1-benzofuran-5-yl)undecan-1-one
CID 102469747
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(propylamino)ethanone
CID 116562848
2-anilino-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 116555381
1-(2,3-dihydro-1-benzofuran-5-yl)-3-(4-methoxyphenyl)propan-1-one
CID 43338452
2-amino-1-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 10352535
1-(2,3-dihydro-1-benzofuran-5-yl)-3-ethylpent-2-en-1-one
CID 103458963
4-(2,3-dihydro-1-benzofuran-5-carbonylamino)oxane-4-carboxylic acid
CID 115291715

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,4-oxathian-4-ium-4-yl)ethanone?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,4-oxathian-4-ium-4-yl)ethanone (CID 154010141) is 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,4-oxathian-4-ium-4-yl)ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,4-oxathian-4-ium-4-yl)ethanone?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,4-oxathian-4-ium-4-yl)ethanone is O=C(C[S+]1CCOCC1)c1ccc2c(c1)CCO2.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,4-oxathian-4-ium-4-yl)ethanone?
The InChIKey is RBGPEQXJEBCFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17O3S/c15-13(10-18-7-5-16-6-8-18)11-1-2-14-12(9-11)3-4-17-14/h1-2,9H,3-8,10H2/q+1.
What are the key properties of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,4-oxathian-4-ium-4-yl)ethanone?
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,4-oxathian-4-ium-4-yl)ethanone has a molecular weight of 265.35 g/mol, XLogP of 1.45, 3 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-benzofuran-5-yl)-2-(1,4-oxathian-4-ium-4-yl)ethanone is sourced from PubChem (CID 154010141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).