4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]-2-fluorophenol

C12H16FNO3S — CID 107685687

IUPAC4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]-2-fluorophenol
SMILESO=S1(=O)CCC(CNCc2ccc(O)c(F)c2)C1
InChIInChI=1S/C12H16FNO3S/c13-11-5-9(1-2-12(11)15)6-14-7-10-3-4-18(16,17)8-10/h1-2,5,10,14-15H,3-4,6-8H2
InChIKeyLJDBCCUOBLDQCH-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.06
Rot. Bonds4

About 4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]-2-fluorophenol

4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]-2-fluorophenol (PubChem CID 107685687) has the molecular formula C12H16FNO3S and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]-2-fluorophenol.

Molecular Properties

Compound Name4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]-2-fluorophenol
PubChem CID107685687
Molecular FormulaC12H16FNO3S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC Name4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]-2-fluorophenol
SMILESO=S1(=O)CCC(CNCc2ccc(O)c(F)c2)C1
InChIInChI=1S/C12H16FNO3S/c13-11-5-9(1-2-12(11)15)6-14-7-10-3-4-18(16,17)8-10/h1-2,5,10,14-15H,3-4,6-8H2
InChIKeyLJDBCCUOBLDQCH-UHFFFAOYSA-N
XLogP1.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]-2-fluorophenol?
The IUPAC name of 4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]-2-fluorophenol (CID 107685687) is 4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]-2-fluorophenol.
What is the SMILES notation for 4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]-2-fluorophenol?
The canonical SMILES for 4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]-2-fluorophenol is O=S1(=O)CCC(CNCc2ccc(O)c(F)c2)C1.
What is the InChIKey of 4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]-2-fluorophenol?
The InChIKey is LJDBCCUOBLDQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3S/c13-11-5-9(1-2-12(11)15)6-14-7-10-3-4-18(16,17)8-10/h1-2,5,10,14-15H,3-4,6-8H2.
What are the key properties of 4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]-2-fluorophenol?
4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]-2-fluorophenol has a molecular weight of 273.33 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]-2-fluorophenol is sourced from PubChem (CID 107685687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).