2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(3-fluorophenyl)ethanone

C16H13FO3S — CID 8676248

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(3-fluorophenyl)ethanone
SMILESO=C(CSc1ccc2c(c1)OCCO2)c1cccc(F)c1
InChIInChI=1S/C16H13FO3S/c17-12-3-1-2-11(8-12)14(18)10-21-13-4-5-15-16(9-13)20-7-6-19-15/h1-5,8-9H,6-7,10H2
InChIKeySAFCXRQZENSLKO-UHFFFAOYSA-N
MW304.34 g/mol
LogP3.57
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(3-fluorophenyl)ethanone

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(3-fluorophenyl)ethanone (PubChem CID 8676248) has the molecular formula C16H13FO3S and a molecular weight of 304.34 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(3-fluorophenyl)ethanone
PubChem CID8676248
Molecular FormulaC16H13FO3S
Molecular Weight304.34 g/mol
Exact Mass304.06
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(3-fluorophenyl)ethanone
SMILESO=C(CSc1ccc2c(c1)OCCO2)c1cccc(F)c1
InChIInChI=1S/C16H13FO3S/c17-12-3-1-2-11(8-12)14(18)10-21-13-4-5-15-16(9-13)20-7-6-19-15/h1-5,8-9H,6-7,10H2
InChIKeySAFCXRQZENSLKO-UHFFFAOYSA-N
XLogP3.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.57
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-ylsulfanyl)-1-(3-fluorophenyl)ethanone?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(3-fluorophenyl)ethanone (CID 8676248) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(3-fluorophenyl)ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(3-fluorophenyl)ethanone?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(3-fluorophenyl)ethanone is O=C(CSc1ccc2c(c1)OCCO2)c1cccc(F)c1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(3-fluorophenyl)ethanone?
The InChIKey is SAFCXRQZENSLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO3S/c17-12-3-1-2-11(8-12)14(18)10-21-13-4-5-15-16(9-13)20-7-6-19-15/h1-5,8-9H,6-7,10H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(3-fluorophenyl)ethanone?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(3-fluorophenyl)ethanone has a molecular weight of 304.34 g/mol, XLogP of 3.57, 4 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-ylsulfanyl)-1-(3-fluorophenyl)ethanone is sourced from PubChem (CID 8676248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).