4-[4-(1-aminoethyl)-3-fluorophenoxy]-1,1-dioxothiolan-3-ol

C12H16FNO4S — CID 107716005

IUPAC4-[4-(1-aminoethyl)-3-fluorophenoxy]-1,1-dioxothiolan-3-ol
SMILESCC(N)c1ccc(OC2CS(=O)(=O)CC2O)cc1F
InChIInChI=1S/C12H16FNO4S/c1-7(14)9-3-2-8(4-10(9)13)18-12-6-19(16,17)5-11(12)15/h2-4,7,11-12,15H,5-6,14H2,1H3
InChIKeyIWKUYXAVVIFLGO-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.38
Rot. Bonds3

About 4-[4-(1-aminoethyl)-3-fluorophenoxy]-1,1-dioxothiolan-3-ol

4-[4-(1-aminoethyl)-3-fluorophenoxy]-1,1-dioxothiolan-3-ol (PubChem CID 107716005) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-[4-(1-aminoethyl)-3-fluorophenoxy]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[4-(1-aminoethyl)-3-fluorophenoxy]-1,1-dioxothiolan-3-ol
PubChem CID107716005
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name4-[4-(1-aminoethyl)-3-fluorophenoxy]-1,1-dioxothiolan-3-ol
SMILESCC(N)c1ccc(OC2CS(=O)(=O)CC2O)cc1F
InChIInChI=1S/C12H16FNO4S/c1-7(14)9-3-2-8(4-10(9)13)18-12-6-19(16,17)5-11(12)15/h2-4,7,11-12,15H,5-6,14H2,1H3
InChIKeyIWKUYXAVVIFLGO-UHFFFAOYSA-N
XLogP0.38
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(1-aminoethyl)-5-bromophenoxy]-1,1-dioxothiolan-3-ol
CID 102946444
4-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]-1,1-dioxothiolan-3-ol
CID 102947240
4-[4-(2-hydroxypropyl)phenoxy]-1,1-dioxothiolan-3-ol
CID 115495876
2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]cycloheptan-1-ol
CID 107720122
4-(3,5-dimethylphenoxy)-1,1-dioxothiolan-3-ol
CID 60878976
2-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]ethanol
CID 107718833
4-(2,4-difluorophenoxy)-1,1-dioxothiolan-3-ol
CID 60878407
1-[4-(cyclopropylmethoxy)-2-fluorophenyl]ethanamine
CID 107715743
1,1-dioxo-4-(2-propan-2-ylphenoxy)thiolan-3-ol
CID 60880293
4-[2-fluoro-4-(hydroxymethyl)phenoxy]-1,1-dioxothiolan-3-ol
CID 107690838
2-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-N-methylpropanamide
CID 107718925
4-[4-(aminomethyl)-2,6-difluorophenoxy]-1,1-dioxothiolan-3-ol
CID 79886218

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-aminoethyl)-3-fluorophenoxy]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[4-(1-aminoethyl)-3-fluorophenoxy]-1,1-dioxothiolan-3-ol (CID 107716005) is 4-[4-(1-aminoethyl)-3-fluorophenoxy]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[4-(1-aminoethyl)-3-fluorophenoxy]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[4-(1-aminoethyl)-3-fluorophenoxy]-1,1-dioxothiolan-3-ol is CC(N)c1ccc(OC2CS(=O)(=O)CC2O)cc1F.
What is the InChIKey of 4-[4-(1-aminoethyl)-3-fluorophenoxy]-1,1-dioxothiolan-3-ol?
The InChIKey is IWKUYXAVVIFLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-7(14)9-3-2-8(4-10(9)13)18-12-6-19(16,17)5-11(12)15/h2-4,7,11-12,15H,5-6,14H2,1H3.
What are the key properties of 4-[4-(1-aminoethyl)-3-fluorophenoxy]-1,1-dioxothiolan-3-ol?
4-[4-(1-aminoethyl)-3-fluorophenoxy]-1,1-dioxothiolan-3-ol has a molecular weight of 289.33 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-aminoethyl)-3-fluorophenoxy]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 107716005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).