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

C18H14F3NO3S — CID 90363862

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
SMILESO=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2c(c1)SCCO2
InChIInChI=1S/C18H14F3NO3S/c19-18(20,21)12-2-1-7-22-17(12)14(24)5-4-13(23)11-3-6-15-16(10-11)26-9-8-25-15/h1-3,6-7,10H,4-5,8-9H2
InChIKeyOFHMEMAWXJSWJD-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.43
Rot. Bonds5

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

1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (PubChem CID 90363862) has the molecular formula C18H14F3NO3S and a molecular weight of 381.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
PubChem CID90363862
Molecular FormulaC18H14F3NO3S
Molecular Weight381.38 g/mol
Exact Mass381.06
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
SMILESO=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2c(c1)SCCO2
InChIInChI=1S/C18H14F3NO3S/c19-18(20,21)12-2-1-7-22-17(12)14(24)5-4-13(23)11-3-6-15-16(10-11)26-9-8-25-15/h1-3,6-7,10H,4-5,8-9H2
InChIKeyOFHMEMAWXJSWJD-UHFFFAOYSA-N
XLogP4.43
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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)-2-pyridinyl]butane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (CID 90363862) is 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione is O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2c(c1)SCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?
The InChIKey is OFHMEMAWXJSWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO3S/c19-18(20,21)12-2-1-7-22-17(12)14(24)5-4-13(23)11-3-6-15-16(10-11)26-9-8-25-15/h1-3,6-7,10H,4-5,8-9H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?
1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione has a molecular weight of 381.38 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione is sourced from PubChem (CID 90363862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).