2-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-5-fluorophenol

C13H18FNO3S — CID 82981552

IUPAC2-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-5-fluorophenol
SMILESCC(c1ccc(F)cc1O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H18FNO3S/c1-9(12-4-3-10(14)7-13(12)16)15(2)11-5-6-19(17,18)8-11/h3-4,7,9,11,16H,5-6,8H2,1-2H3
InChIKeyJRRROPNPQXZMEC-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.71
Rot. Bonds3

About 2-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-5-fluorophenol

2-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-5-fluorophenol (PubChem CID 82981552) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-5-fluorophenol.

Molecular Properties

Compound Name2-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-5-fluorophenol
PubChem CID82981552
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC Name2-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-5-fluorophenol
SMILESCC(c1ccc(F)cc1O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H18FNO3S/c1-9(12-4-3-10(14)7-13(12)16)15(2)11-5-6-19(17,18)8-11/h3-4,7,9,11,16H,5-6,8H2,1-2H3
InChIKeyJRRROPNPQXZMEC-UHFFFAOYSA-N
XLogP1.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-[1-[methyl(piperidin-3-yl)amino]ethyl]phenol
CID 63643683
4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-2-methoxyphenol
CID 82982632
2-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenyl)-N-methylacetamide
CID 110355714
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 8740701
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea
CID 94180332
2-[1-[butan-2-yl(methyl)amino]ethyl]-5-fluorophenol
CID 82977411
5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]furan-2-carboxylic acid
CID 20990725
1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-5-fluorophenyl]ethanone
CID 43424232
2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide
CID 63110270
(2S)-2-(2-chloro-4-fluorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 41188037
2-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-fluorophenol
CID 82976686
4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]propyl]phenol
CID 82981785

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-5-fluorophenol?
The IUPAC name of 2-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-5-fluorophenol (CID 82981552) is 2-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-5-fluorophenol.
What is the SMILES notation for 2-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-5-fluorophenol?
The canonical SMILES for 2-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-5-fluorophenol is CC(c1ccc(F)cc1O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-5-fluorophenol?
The InChIKey is JRRROPNPQXZMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3S/c1-9(12-4-3-10(14)7-13(12)16)15(2)11-5-6-19(17,18)8-11/h3-4,7,9,11,16H,5-6,8H2,1-2H3.
What are the key properties of 2-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-5-fluorophenol?
2-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-5-fluorophenol has a molecular weight of 287.36 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-5-fluorophenol is sourced from PubChem (CID 82981552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).