1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(2-methoxyethylsulfinyl)benzene

C13H18FN3O3S — CID 59154842

IUPAC1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(2-methoxyethylsulfinyl)benzene
SMILESCOCCS(=O)c1ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc1
InChIInChI=1S/C13H18FN3O3S/c1-19-7-8-21(18)11-5-3-10(4-6-11)13(20-2)12(9-14)16-17-15/h3-6,12-13H,7-9H2,1-2H3/t12-,13-,21?/m1/s1
InChIKeyQXGDBLBIOPGPBK-AZWPRIFCSA-N
MW315.37 g/mol
LogP2.78
Rot. Bonds9

About 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(2-methoxyethylsulfinyl)benzene

1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(2-methoxyethylsulfinyl)benzene (PubChem CID 59154842) has the molecular formula C13H18FN3O3S and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(2-methoxyethylsulfinyl)benzene.

Molecular Properties

Compound Name1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(2-methoxyethylsulfinyl)benzene
PubChem CID59154842
Molecular FormulaC13H18FN3O3S
Molecular Weight315.37 g/mol
Exact Mass315.11
IUPAC Name1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(2-methoxyethylsulfinyl)benzene
SMILESCOCCS(=O)c1ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc1
InChIInChI=1S/C13H18FN3O3S/c1-19-7-8-21(18)11-5-3-10(4-6-11)13(20-2)12(9-14)16-17-15/h3-6,12-13H,7-9H2,1-2H3/t12-,13-,21?/m1/s1
InChIKeyQXGDBLBIOPGPBK-AZWPRIFCSA-N
XLogP2.78
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-Azido-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
CID 13590082
(1R,2S)-2-azido-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
CID 13590083
4-(Fluoromethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
CID 14597703
(4S,5R)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole
CID 57102553
(4S,5R)-2-ethenyl-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole
CID 57128168
(4S,5R)-4-(fluoromethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
CID 57239198
(4S,5R)-4-(fluoromethyl)-2-methyl-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole
CID 57291787
(4S,5R)-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole
CID 57305742
1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methylsulfanylmethyl)benzene
CID 59154796
4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-cyclopropylbenzenesulfonamide
CID 59154804
1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-cyclopentylsulfinylbenzene
CID 59154813
1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(3-fluoropropylsulfanyl)benzene
CID 59154815

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(2-methoxyethylsulfinyl)benzene?
The IUPAC name of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(2-methoxyethylsulfinyl)benzene (CID 59154842) is 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(2-methoxyethylsulfinyl)benzene.
What is the SMILES notation for 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(2-methoxyethylsulfinyl)benzene?
The canonical SMILES for 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(2-methoxyethylsulfinyl)benzene is COCCS(=O)c1ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc1.
What is the InChIKey of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(2-methoxyethylsulfinyl)benzene?
The InChIKey is QXGDBLBIOPGPBK-AZWPRIFCSA-N. The full InChI is InChI=1S/C13H18FN3O3S/c1-19-7-8-21(18)11-5-3-10(4-6-11)13(20-2)12(9-14)16-17-15/h3-6,12-13H,7-9H2,1-2H3/t12-,13-,21?/m1/s1.
What are the key properties of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(2-methoxyethylsulfinyl)benzene?
1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(2-methoxyethylsulfinyl)benzene has a molecular weight of 315.37 g/mol, XLogP of 2.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(2-methoxyethylsulfinyl)benzene is sourced from PubChem (CID 59154842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).