4-[4-fluoro-2-(propylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol

C14H20FNO4S — CID 107695902

IUPAC4-[4-fluoro-2-(propylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol
SMILESCCCNCc1cc(F)ccc1OC1CS(=O)(=O)CC1O
InChIInChI=1S/C14H20FNO4S/c1-2-5-16-7-10-6-11(15)3-4-13(10)20-14-9-21(18,19)8-12(14)17/h3-4,6,12,14,16-17H,2,5,7-9H2,1H3
InChIKeyKOHJNSGZLRCWQY-UHFFFAOYSA-N
MW317.38 g/mol
LogP0.86
Rot. Bonds6

About 4-[4-fluoro-2-(propylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol

4-[4-fluoro-2-(propylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol (PubChem CID 107695902) has the molecular formula C14H20FNO4S and a molecular weight of 317.38 g/mol. Its IUPAC name is 4-[4-fluoro-2-(propylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[4-fluoro-2-(propylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol
PubChem CID107695902
Molecular FormulaC14H20FNO4S
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Name4-[4-fluoro-2-(propylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol
SMILESCCCNCc1cc(F)ccc1OC1CS(=O)(=O)CC1O
InChIInChI=1S/C14H20FNO4S/c1-2-5-16-7-10-6-11(15)3-4-13(10)20-14-9-21(18,19)8-12(14)17/h3-4,6,12,14,16-17H,2,5,7-9H2,1H3
InChIKeyKOHJNSGZLRCWQY-UHFFFAOYSA-N
XLogP0.86
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-fluoro-2-(hydroxymethyl)phenoxy]-1,1-dioxothiolan-3-ol
CID 107698615
2-[4-fluoro-2-(propylaminomethyl)phenoxy]cyclohexan-1-ol
CID 107695812
4-(2,4-difluorophenoxy)-1,1-dioxothiolan-3-ol
CID 60878407
N-[[5-fluoro-2-(oxan-4-yloxy)phenyl]methyl]propan-1-amine
CID 107695883
1-[4-fluoro-2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxyphenyl]ethanone
CID 63069387
N-[[2-(2-ethylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 43314361
N-[[2-(difluoromethoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 107695779
3-[4-fluoro-2-(propylaminomethyl)phenoxy]propanamide
CID 107695803
4-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol
CID 60882180
N-[[5-fluoro-2-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 107695941
N-[(2-cyclopentyloxy-5-fluorophenyl)methyl]ethanamine
CID 113223119
N-[[5-fluoro-2-(3-fluoropropoxy)phenyl]methyl]propan-1-amine
CID 107695992

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-(propylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[4-fluoro-2-(propylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol (CID 107695902) is 4-[4-fluoro-2-(propylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[4-fluoro-2-(propylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[4-fluoro-2-(propylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol is CCCNCc1cc(F)ccc1OC1CS(=O)(=O)CC1O.
What is the InChIKey of 4-[4-fluoro-2-(propylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol?
The InChIKey is KOHJNSGZLRCWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO4S/c1-2-5-16-7-10-6-11(15)3-4-13(10)20-14-9-21(18,19)8-12(14)17/h3-4,6,12,14,16-17H,2,5,7-9H2,1H3.
What are the key properties of 4-[4-fluoro-2-(propylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol?
4-[4-fluoro-2-(propylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol has a molecular weight of 317.38 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-(propylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 107695902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).