5-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-2-(hydroxymethyl)pyran-4-one

C15H14O4S — CID 79869091

IUPAC5-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-2-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)occ1OCC1CSc2ccccc21
InChIInChI=1S/C15H14O4S/c16-6-11-5-13(17)14(8-18-11)19-7-10-9-20-15-4-2-1-3-12(10)15/h1-5,8,10,16H,6-7,9H2
InChIKeyYVRCORLOOROMPH-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.40
Rot. Bonds4

About 5-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-2-(hydroxymethyl)pyran-4-one

5-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-2-(hydroxymethyl)pyran-4-one (PubChem CID 79869091) has the molecular formula C15H14O4S and a molecular weight of 290.34 g/mol. Its IUPAC name is 5-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-2-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name5-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-2-(hydroxymethyl)pyran-4-one
PubChem CID79869091
Molecular FormulaC15H14O4S
Molecular Weight290.34 g/mol
Exact Mass290.06
IUPAC Name5-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-2-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)occ1OCC1CSc2ccccc21
InChIInChI=1S/C15H14O4S/c16-6-11-5-13(17)14(8-18-11)19-7-10-9-20-15-4-2-1-3-12(10)15/h1-5,8,10,16H,6-7,9H2
InChIKeyYVRCORLOOROMPH-UHFFFAOYSA-N
XLogP2.40
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-2-(hydroxymethyl)pyran-4-one?
The IUPAC name of 5-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-2-(hydroxymethyl)pyran-4-one (CID 79869091) is 5-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-2-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 5-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-2-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 5-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-2-(hydroxymethyl)pyran-4-one is O=c1cc(CO)occ1OCC1CSc2ccccc21.
What is the InChIKey of 5-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-2-(hydroxymethyl)pyran-4-one?
The InChIKey is YVRCORLOOROMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4S/c16-6-11-5-13(17)14(8-18-11)19-7-10-9-20-15-4-2-1-3-12(10)15/h1-5,8,10,16H,6-7,9H2.
What are the key properties of 5-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-2-(hydroxymethyl)pyran-4-one?
5-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-2-(hydroxymethyl)pyran-4-one has a molecular weight of 290.34 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-2-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 79869091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).