N-[(1R,2S)-1-(4-ethylsulfinylphenyl)-3-fluoro-1-methoxypropan-2-yl]methanimine

C13H18FNO2S — CID 163651964

IUPACN-[(1R,2S)-1-(4-ethylsulfinylphenyl)-3-fluoro-1-methoxypropan-2-yl]methanimine
SMILESC=N[C@H](CF)[C@H](OC)c1ccc(S(=O)CC)cc1
InChIInChI=1S/C13H18FNO2S/c1-4-18(16)11-7-5-10(6-8-11)13(17-3)12(9-14)15-2/h5-8,12-13H,2,4,9H2,1,3H3/t12-,13-,18?/m1/s1
InChIKeyIMYUNYOLMDZDJJ-KDLOSYIVSA-N
MW271.36 g/mol
LogP2.54
Rot. Bonds7

About N-[(1R,2S)-1-(4-ethylsulfinylphenyl)-3-fluoro-1-methoxypropan-2-yl]methanimine

N-[(1R,2S)-1-(4-ethylsulfinylphenyl)-3-fluoro-1-methoxypropan-2-yl]methanimine (PubChem CID 163651964) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is N-[(1R,2S)-1-(4-ethylsulfinylphenyl)-3-fluoro-1-methoxypropan-2-yl]methanimine.

Molecular Properties

Compound NameN-[(1R,2S)-1-(4-ethylsulfinylphenyl)-3-fluoro-1-methoxypropan-2-yl]methanimine
PubChem CID163651964
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC NameN-[(1R,2S)-1-(4-ethylsulfinylphenyl)-3-fluoro-1-methoxypropan-2-yl]methanimine
SMILESC=N[C@H](CF)[C@H](OC)c1ccc(S(=O)CC)cc1
InChIInChI=1S/C13H18FNO2S/c1-4-18(16)11-7-5-10(6-8-11)13(17-3)12(9-14)15-2/h5-8,12-13H,2,4,9H2,1,3H3/t12-,13-,18?/m1/s1
InChIKeyIMYUNYOLMDZDJJ-KDLOSYIVSA-N
XLogP2.54
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(1R,2S)-1-(4-ethylsulfinylphenyl)-3-fluoro-1-methoxypropan-2-yl]methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,5R)-5-phenyl-4-(p-tolylsulfonyl)-4,5-dihydrooxazole
CID 15635064
(4R,5S)-2-(dichloromethyl)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole
CID 134881091
(4S,5R)-4-(Fluoromethyl)-4,5-dihydro-5-[4-(methylsulfonyl)phenyl]-2-phenyl-oxazole-d3
CID 9862454
(4S,5R)-2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-5-[4-(methylsulfonyl)phenyl]-oxazole
CID 10854607
(4S,5R)-4-(Fluoromethyl)-5-[4-(methylthio)phenyl]-2-phenyl-4,5-dihydro-1,3-oxazole
CID 11001103
(4S,5R)-4-(Fluoromethyl)-4,5-dihydro-5-[4-(methylsulfonyl)phenyl]-2-phenyloxazole
CID 11088910
4-(Fluoromethyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 14597701
4-(Fluoromethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
CID 14597703
4-(Fluoromethyl)-5-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazole
CID 19012999
[5-(4-Methylsulfonylphenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate
CID 23374801
2-Benzyl-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
CID 23374804
2-(Dichloromethyl)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole
CID 54381966

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-(4-ethylsulfinylphenyl)-3-fluoro-1-methoxypropan-2-yl]methanimine?
The IUPAC name of N-[(1R,2S)-1-(4-ethylsulfinylphenyl)-3-fluoro-1-methoxypropan-2-yl]methanimine (CID 163651964) is N-[(1R,2S)-1-(4-ethylsulfinylphenyl)-3-fluoro-1-methoxypropan-2-yl]methanimine.
What is the SMILES notation for N-[(1R,2S)-1-(4-ethylsulfinylphenyl)-3-fluoro-1-methoxypropan-2-yl]methanimine?
The canonical SMILES for N-[(1R,2S)-1-(4-ethylsulfinylphenyl)-3-fluoro-1-methoxypropan-2-yl]methanimine is C=N[C@H](CF)[C@H](OC)c1ccc(S(=O)CC)cc1.
What is the InChIKey of N-[(1R,2S)-1-(4-ethylsulfinylphenyl)-3-fluoro-1-methoxypropan-2-yl]methanimine?
The InChIKey is IMYUNYOLMDZDJJ-KDLOSYIVSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-4-18(16)11-7-5-10(6-8-11)13(17-3)12(9-14)15-2/h5-8,12-13H,2,4,9H2,1,3H3/t12-,13-,18?/m1/s1.
What are the key properties of N-[(1R,2S)-1-(4-ethylsulfinylphenyl)-3-fluoro-1-methoxypropan-2-yl]methanimine?
N-[(1R,2S)-1-(4-ethylsulfinylphenyl)-3-fluoro-1-methoxypropan-2-yl]methanimine has a molecular weight of 271.36 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-(4-ethylsulfinylphenyl)-3-fluoro-1-methoxypropan-2-yl]methanimine is sourced from PubChem (CID 163651964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).