1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione

C19H14F4O3S — CID 90363696

IUPAC1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
SMILESCc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2
InChIInChI=1S/C19H14F4O3S/c1-11-4-2-3-5-13(11)15(25)8-7-14(24)12-6-9-16-17(10-12)27-19(22,23)18(20,21)26-16/h2-6,9-10H,7-8H2,1H3
InChIKeyGUKIBCYSZRQTRK-UHFFFAOYSA-N
MW398.38 g/mol
LogP5.51
Rot. Bonds5

About 1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione

1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione (PubChem CID 90363696) has the molecular formula C19H14F4O3S and a molecular weight of 398.38 g/mol. Its IUPAC name is 1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
PubChem CID90363696
Molecular FormulaC19H14F4O3S
Molecular Weight398.38 g/mol
Exact Mass398.06
IUPAC Name1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
SMILESCc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2
InChIInChI=1S/C19H14F4O3S/c1-11-4-2-3-5-13(11)15(25)8-7-14(24)12-6-9-16-17(10-12)27-19(22,23)18(20,21)26-16/h2-6,9-10H,7-8H2,1H3
InChIKeyGUKIBCYSZRQTRK-UHFFFAOYSA-N
XLogP5.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.38
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione?
The IUPAC name of 1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione (CID 90363696) is 1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione.
What is the SMILES notation for 1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione?
The canonical SMILES for 1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione is Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2.
What is the InChIKey of 1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione?
The InChIKey is GUKIBCYSZRQTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4O3S/c1-11-4-2-3-5-13(11)15(25)8-7-14(24)12-6-9-16-17(10-12)27-19(22,23)18(20,21)26-16/h2-6,9-10H,7-8H2,1H3.
What are the key properties of 1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione?
1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione has a molecular weight of 398.38 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione is sourced from PubChem (CID 90363696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).