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

C12H16FNO3S — CID 43499231

IUPAC1-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-2-ol
SMILESCC(O)CNC1CCS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C12H16FNO3S/c1-8(15)7-14-11-4-5-18(16,17)12-3-2-9(13)6-10(11)12/h2-3,6,8,11,14-15H,4-5,7H2,1H3
InChIKeyHQLGXZNRVBNZHP-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.01
Rot. Bonds3

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

1-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-2-ol (PubChem CID 43499231) has the molecular formula C12H16FNO3S and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-2-ol
PubChem CID43499231
Molecular FormulaC12H16FNO3S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC Name1-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-2-ol
SMILESCC(O)CNC1CCS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C12H16FNO3S/c1-8(15)7-14-11-4-5-18(16,17)12-3-2-9(13)6-10(11)12/h2-3,6,8,11,14-15H,4-5,7H2,1H3
InChIKeyHQLGXZNRVBNZHP-UHFFFAOYSA-N
XLogP1.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-2-ol?
The IUPAC name of 1-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-2-ol (CID 43499231) is 1-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-2-ol.
What is the SMILES notation for 1-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-2-ol?
The canonical SMILES for 1-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-2-ol is CC(O)CNC1CCS(=O)(=O)c2ccc(F)cc21.
What is the InChIKey of 1-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-2-ol?
The InChIKey is HQLGXZNRVBNZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3S/c1-8(15)7-14-11-4-5-18(16,17)12-3-2-9(13)6-10(11)12/h2-3,6,8,11,14-15H,4-5,7H2,1H3.
What are the key properties of 1-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-2-ol?
1-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-2-ol has a molecular weight of 273.33 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-2-ol is sourced from PubChem (CID 43499231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).