1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione

C17H14FNO3S — CID 90363860

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ncccc1F)c1ccc2c(c1)SCCO2
InChIInChI=1S/C17H14FNO3S/c18-12-2-1-7-19-17(12)14(21)5-4-13(20)11-3-6-15-16(10-11)23-9-8-22-15/h1-3,6-7,10H,4-5,8-9H2
InChIKeyHWRUSVXTUUCBNV-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.55
Rot. Bonds5

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

1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione (PubChem CID 90363860) has the molecular formula C17H14FNO3S and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione
PubChem CID90363860
Molecular FormulaC17H14FNO3S
Molecular Weight331.37 g/mol
Exact Mass331.07
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ncccc1F)c1ccc2c(c1)SCCO2
InChIInChI=1S/C17H14FNO3S/c18-12-2-1-7-19-17(12)14(21)5-4-13(20)11-3-6-15-16(10-11)23-9-8-22-15/h1-3,6-7,10H,4-5,8-9H2
InChIKeyHWRUSVXTUUCBNV-UHFFFAOYSA-N
XLogP3.55
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.55
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-fluoro-2-pyridinyl)butane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione (CID 90363860) is 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione is O=C(CCC(=O)c1ncccc1F)c1ccc2c(c1)SCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione?
The InChIKey is HWRUSVXTUUCBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO3S/c18-12-2-1-7-19-17(12)14(21)5-4-13(20)11-3-6-15-16(10-11)23-9-8-22-15/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-fluoro-2-pyridinyl)butane-1,4-dione?
1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione has a molecular weight of 331.37 g/mol, XLogP of 3.55, 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-fluoro-2-pyridinyl)butane-1,4-dione is sourced from PubChem (CID 90363860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).