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

C11H14FN3OS — CID 59154836

IUPAC1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylsulfanylbenzene
SMILESCO[C@H](c1ccc(SC)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C11H14FN3OS/c1-16-11(10(7-12)14-15-13)8-3-5-9(17-2)6-4-8/h3-6,10-11H,7H2,1-2H3/t10-,11-/m1/s1
InChIKeyZWYGKTGWKQCKFP-GHMZBOCLSA-N
MW255.32 g/mol
LogP3.74
Rot. Bonds6

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

1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylsulfanylbenzene (PubChem CID 59154836) has the molecular formula C11H14FN3OS and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylsulfanylbenzene.

Molecular Properties

Compound Name1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylsulfanylbenzene
PubChem CID59154836
Molecular FormulaC11H14FN3OS
Molecular Weight255.32 g/mol
Exact Mass255.08
IUPAC Name1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylsulfanylbenzene
SMILESCO[C@H](c1ccc(SC)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C11H14FN3OS/c1-16-11(10(7-12)14-15-13)8-3-5-9(17-2)6-4-8/h3-6,10-11H,7H2,1-2H3/t10-,11-/m1/s1
InChIKeyZWYGKTGWKQCKFP-GHMZBOCLSA-N
XLogP3.74
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylsulfanylbenzene?
The IUPAC name of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylsulfanylbenzene (CID 59154836) is 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylsulfanylbenzene.
What is the SMILES notation for 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylsulfanylbenzene?
The canonical SMILES for 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylsulfanylbenzene is CO[C@H](c1ccc(SC)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylsulfanylbenzene?
The InChIKey is ZWYGKTGWKQCKFP-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H14FN3OS/c1-16-11(10(7-12)14-15-13)8-3-5-9(17-2)6-4-8/h3-6,10-11H,7H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylsulfanylbenzene?
1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylsulfanylbenzene has a molecular weight of 255.32 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylsulfanylbenzene is sourced from PubChem (CID 59154836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).