2-[2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]ethoxy]ethanol

C13H18FNO4S — CID 43440302

IUPAC2-[2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]ethoxy]ethanol
SMILESO=S1(=O)CCC(NCCOCCO)c2cc(F)ccc21
InChIInChI=1S/C13H18FNO4S/c14-10-1-2-13-11(9-10)12(3-8-20(13,17)18)15-4-6-19-7-5-16/h1-2,9,12,15-16H,3-8H2
InChIKeyWPZUCADPDNTJQD-UHFFFAOYSA-N
MW303.36 g/mol
LogP0.64
Rot. Bonds6

About 2-[2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]ethoxy]ethanol

2-[2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]ethoxy]ethanol (PubChem CID 43440302) has the molecular formula C13H18FNO4S and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]ethoxy]ethanol
PubChem CID43440302
Molecular FormulaC13H18FNO4S
Molecular Weight303.36 g/mol
Exact Mass303.09
IUPAC Name2-[2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]ethoxy]ethanol
SMILESO=S1(=O)CCC(NCCOCCO)c2cc(F)ccc21
InChIInChI=1S/C13H18FNO4S/c14-10-1-2-13-11(9-10)12(3-8-20(13,17)18)15-4-6-19-7-5-16/h1-2,9,12,15-16H,3-8H2
InChIKeyWPZUCADPDNTJQD-UHFFFAOYSA-N
XLogP0.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]ethoxy]ethanol?
The IUPAC name of 2-[2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]ethoxy]ethanol (CID 43440302) is 2-[2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]ethoxy]ethanol is O=S1(=O)CCC(NCCOCCO)c2cc(F)ccc21.
What is the InChIKey of 2-[2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]ethoxy]ethanol?
The InChIKey is WPZUCADPDNTJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S/c14-10-1-2-13-11(9-10)12(3-8-20(13,17)18)15-4-6-19-7-5-16/h1-2,9,12,15-16H,3-8H2.
What are the key properties of 2-[2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]ethoxy]ethanol?
2-[2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]ethoxy]ethanol has a molecular weight of 303.36 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]ethoxy]ethanol is sourced from PubChem (CID 43440302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).