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

C12H16FNO4S — CID 66175877

IUPAC3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propane-1,2-diol
SMILESO=S1(=O)CCC(NCC(O)CO)c2cc(F)ccc21
InChIInChI=1S/C12H16FNO4S/c13-8-1-2-12-10(5-8)11(3-4-19(12,17)18)14-6-9(16)7-15/h1-2,5,9,11,14-16H,3-4,6-7H2
InChIKeyJCLSIBQXJLSTFM-UHFFFAOYSA-N
MW289.33 g/mol
LogP-0.01
Rot. Bonds4

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

3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propane-1,2-diol (PubChem CID 66175877) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propane-1,2-diol
PubChem CID66175877
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propane-1,2-diol
SMILESO=S1(=O)CCC(NCC(O)CO)c2cc(F)ccc21
InChIInChI=1S/C12H16FNO4S/c13-8-1-2-12-10(5-8)11(3-4-19(12,17)18)14-6-9(16)7-15/h1-2,5,9,11,14-16H,3-4,6-7H2
InChIKeyJCLSIBQXJLSTFM-UHFFFAOYSA-N
XLogP-0.01
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propane-1,2-diol?
The IUPAC name of 3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propane-1,2-diol (CID 66175877) is 3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propane-1,2-diol.
What is the SMILES notation for 3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propane-1,2-diol?
The canonical SMILES for 3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propane-1,2-diol is O=S1(=O)CCC(NCC(O)CO)c2cc(F)ccc21.
What is the InChIKey of 3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propane-1,2-diol?
The InChIKey is JCLSIBQXJLSTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c13-8-1-2-12-10(5-8)11(3-4-19(12,17)18)14-6-9(16)7-15/h1-2,5,9,11,14-16H,3-4,6-7H2.
What are the key properties of 3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propane-1,2-diol?
3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propane-1,2-diol has a molecular weight of 289.33 g/mol, XLogP of -0.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propane-1,2-diol is sourced from PubChem (CID 66175877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).