6-[5-(2-fluorophenyl)hexa-1,5-dien-2-yl]-2,3-dihydro-1,4-benzoxathiine

C20H19FOS — CID 139563049

IUPAC6-[5-(2-fluorophenyl)hexa-1,5-dien-2-yl]-2,3-dihydro-1,4-benzoxathiine
SMILESC=C(CCC(=C)c1ccccc1F)c1ccc2c(c1)SCCO2
InChIInChI=1S/C20H19FOS/c1-14(7-8-15(2)17-5-3-4-6-18(17)21)16-9-10-19-20(13-16)23-12-11-22-19/h3-6,9-10,13H,1-2,7-8,11-12H2
InChIKeyQWZCUTAIWRQHKL-UHFFFAOYSA-N
MW326.44 g/mol
LogP5.82
Rot. Bonds5

About 6-[5-(2-fluorophenyl)hexa-1,5-dien-2-yl]-2,3-dihydro-1,4-benzoxathiine

6-[5-(2-fluorophenyl)hexa-1,5-dien-2-yl]-2,3-dihydro-1,4-benzoxathiine (PubChem CID 139563049) has the molecular formula C20H19FOS and a molecular weight of 326.44 g/mol. Its IUPAC name is 6-[5-(2-fluorophenyl)hexa-1,5-dien-2-yl]-2,3-dihydro-1,4-benzoxathiine.

Molecular Properties

Compound Name6-[5-(2-fluorophenyl)hexa-1,5-dien-2-yl]-2,3-dihydro-1,4-benzoxathiine
PubChem CID139563049
Molecular FormulaC20H19FOS
Molecular Weight326.44 g/mol
Exact Mass326.11
IUPAC Name6-[5-(2-fluorophenyl)hexa-1,5-dien-2-yl]-2,3-dihydro-1,4-benzoxathiine
SMILESC=C(CCC(=C)c1ccccc1F)c1ccc2c(c1)SCCO2
InChIInChI=1S/C20H19FOS/c1-14(7-8-15(2)17-5-3-4-6-18(17)21)16-9-10-19-20(13-16)23-12-11-22-19/h3-6,9-10,13H,1-2,7-8,11-12H2
InChIKeyQWZCUTAIWRQHKL-UHFFFAOYSA-N
XLogP5.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(2-fluorophenyl)hexa-1,5-dien-2-yl]-2,3-dihydro-1,4-benzoxathiine?
The IUPAC name of 6-[5-(2-fluorophenyl)hexa-1,5-dien-2-yl]-2,3-dihydro-1,4-benzoxathiine (CID 139563049) is 6-[5-(2-fluorophenyl)hexa-1,5-dien-2-yl]-2,3-dihydro-1,4-benzoxathiine.
What is the SMILES notation for 6-[5-(2-fluorophenyl)hexa-1,5-dien-2-yl]-2,3-dihydro-1,4-benzoxathiine?
The canonical SMILES for 6-[5-(2-fluorophenyl)hexa-1,5-dien-2-yl]-2,3-dihydro-1,4-benzoxathiine is C=C(CCC(=C)c1ccccc1F)c1ccc2c(c1)SCCO2.
What is the InChIKey of 6-[5-(2-fluorophenyl)hexa-1,5-dien-2-yl]-2,3-dihydro-1,4-benzoxathiine?
The InChIKey is QWZCUTAIWRQHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FOS/c1-14(7-8-15(2)17-5-3-4-6-18(17)21)16-9-10-19-20(13-16)23-12-11-22-19/h3-6,9-10,13H,1-2,7-8,11-12H2.
What are the key properties of 6-[5-(2-fluorophenyl)hexa-1,5-dien-2-yl]-2,3-dihydro-1,4-benzoxathiine?
6-[5-(2-fluorophenyl)hexa-1,5-dien-2-yl]-2,3-dihydro-1,4-benzoxathiine has a molecular weight of 326.44 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2-fluorophenyl)hexa-1,5-dien-2-yl]-2,3-dihydro-1,4-benzoxathiine is sourced from PubChem (CID 139563049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).