1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione

C18H15FO3S — CID 78324457

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ccccc1F)c1ccc2c(c1)OCCS2
InChIInChI=1S/C18H15FO3S/c19-14-4-2-1-3-13(14)16(21)7-6-15(20)12-5-8-18-17(11-12)22-9-10-23-18/h1-5,8,11H,6-7,9-10H2
InChIKeyXEZPMPFKIREWAM-UHFFFAOYSA-N
MW330.38 g/mol
LogP4.16
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione

1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione (PubChem CID 78324457) has the molecular formula C18H15FO3S and a molecular weight of 330.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione
PubChem CID78324457
Molecular FormulaC18H15FO3S
Molecular Weight330.38 g/mol
Exact Mass330.07
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ccccc1F)c1ccc2c(c1)OCCS2
InChIInChI=1S/C18H15FO3S/c19-14-4-2-1-3-13(14)16(21)7-6-15(20)12-5-8-18-17(11-12)22-9-10-23-18/h1-5,8,11H,6-7,9-10H2
InChIKeyXEZPMPFKIREWAM-UHFFFAOYSA-N
XLogP4.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
CID 78324456
1-(2,2-difluoro-3H-1,3-benzoxazol-6-yl)-4-(2-fluorophenyl)butane-1,4-dione
CID 162593739
1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
CID 178137267
1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-pyridin-4-ylbutane-1,4-dione
CID 162261485
[2-(2-fluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417661
2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluorophenyl)methanone
CID 766923
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluorophenyl)sulfonyl-4-oxobutanamide
CID 75415643
2-(2,3-dihydro-1,4-benzoxathiine-7-carbonylamino)acetic acid
CID 170963194
1-(1,3-benzoxathiol-6-yl)-3-(1,3-dihydroisoindol-2-yl)propan-1-one
CID 163204392
1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-4-ylbutane-1,4-dione
CID 157344730
1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-3-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 178137053
tris(1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-phenylbutane-1,4-dione);1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
CID 159706390

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione (CID 78324457) is 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione is O=C(CCC(=O)c1ccccc1F)c1ccc2c(c1)OCCS2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione?
The InChIKey is XEZPMPFKIREWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FO3S/c19-14-4-2-1-3-13(14)16(21)7-6-15(20)12-5-8-18-17(11-12)22-9-10-23-18/h1-5,8,11H,6-7,9-10H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione?
1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione has a molecular weight of 330.38 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione is sourced from PubChem (CID 78324457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).