2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclopentan-1-one

C13H14O4S — CID 113318494

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclopentan-1-one
SMILESO=C1CCCC1S(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H14O4S/c14-10-2-1-3-13(10)18(15)9-4-5-11-12(8-9)17-7-6-16-11/h4-5,8,13H,1-3,6-7H2
InChIKeyLPRHEOPOQZEJNW-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.69
Rot. Bonds2

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclopentan-1-one

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclopentan-1-one (PubChem CID 113318494) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclopentan-1-one.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclopentan-1-one
PubChem CID113318494
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclopentan-1-one
SMILESO=C1CCCC1S(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H14O4S/c14-10-2-1-3-13(10)18(15)9-4-5-11-12(8-9)17-7-6-16-11/h4-5,8,13H,1-3,6-7H2
InChIKeyLPRHEOPOQZEJNW-UHFFFAOYSA-N
XLogP1.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclopentan-1-one?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclopentan-1-one (CID 113318494) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclopentan-1-one.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclopentan-1-one?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclopentan-1-one is O=C1CCCC1S(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclopentan-1-one?
The InChIKey is LPRHEOPOQZEJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c14-10-2-1-3-13(10)18(15)9-4-5-11-12(8-9)17-7-6-16-11/h4-5,8,13H,1-3,6-7H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclopentan-1-one?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclopentan-1-one has a molecular weight of 266.32 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclopentan-1-one is sourced from PubChem (CID 113318494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).