1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione

C19H15F3O3S — CID 90363463

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2c(c1)SCCO2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15F3O3S/c20-19(21,22)14-3-1-2-12(10-14)15(23)5-6-16(24)13-4-7-17-18(11-13)26-9-8-25-17/h1-4,7,10-11H,5-6,8-9H2
InChIKeyUYNXUKPUSWASKP-UHFFFAOYSA-N
MW380.39 g/mol
LogP5.04
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione

1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 90363463) has the molecular formula C19H15F3O3S and a molecular weight of 380.39 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
PubChem CID90363463
Molecular FormulaC19H15F3O3S
Molecular Weight380.39 g/mol
Exact Mass380.07
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2c(c1)SCCO2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15F3O3S/c20-19(21,22)14-3-1-2-12(10-14)15(23)5-6-16(24)13-4-7-17-18(11-13)26-9-8-25-17/h1-4,7,10-11H,5-6,8-9H2
InChIKeyUYNXUKPUSWASKP-UHFFFAOYSA-N
XLogP5.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.39
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (CID 90363463) is 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is O=C(CCC(=O)c1ccc2c(c1)SCCO2)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
The InChIKey is UYNXUKPUSWASKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O3S/c20-19(21,22)14-3-1-2-12(10-14)15(23)5-6-16(24)13-4-7-17-18(11-13)26-9-8-25-17/h1-4,7,10-11H,5-6,8-9H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 380.39 g/mol, XLogP of 5.04, 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-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 90363463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).