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

C12H16FNO3S — CID 43499431

IUPAC2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol
SMILESCC(CO)NC1CCS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C12H16FNO3S/c1-8(7-15)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
InChIKeyLKTLUZWODMXDPI-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.01
Rot. Bonds3

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

2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol (PubChem CID 43499431) has the molecular formula C12H16FNO3S and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol.

Molecular Properties

Compound Name2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol
PubChem CID43499431
Molecular FormulaC12H16FNO3S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC Name2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol
SMILESCC(CO)NC1CCS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C12H16FNO3S/c1-8(7-15)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
InChIKeyLKTLUZWODMXDPI-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 2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol?
The IUPAC name of 2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol (CID 43499431) is 2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol.
What is the SMILES notation for 2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol?
The canonical SMILES for 2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol is CC(CO)NC1CCS(=O)(=O)c2ccc(F)cc21.
What is the InChIKey of 2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol?
The InChIKey is LKTLUZWODMXDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3S/c1-8(7-15)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 2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol?
2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-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 2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol is sourced from PubChem (CID 43499431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).