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

C12H16FN3OS — CID 59154796

IUPAC1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methylsulfanylmethyl)benzene
SMILESCO[C@H](c1ccc(CSC)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C12H16FN3OS/c1-17-12(11(7-13)15-16-14)10-5-3-9(4-6-10)8-18-2/h3-6,11-12H,7-8H2,1-2H3/t11-,12-/m1/s1
InChIKeyPSCJOFFEBLPISG-VXGBXAGGSA-N
MW269.35 g/mol
LogP3.89
Rot. Bonds7

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

1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methylsulfanylmethyl)benzene (PubChem CID 59154796) has the molecular formula C12H16FN3OS and a molecular weight of 269.35 g/mol. Its IUPAC name is 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methylsulfanylmethyl)benzene
PubChem CID59154796
Molecular FormulaC12H16FN3OS
Molecular Weight269.35 g/mol
Exact Mass269.10
IUPAC Name1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methylsulfanylmethyl)benzene
SMILESCO[C@H](c1ccc(CSC)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C12H16FN3OS/c1-17-12(11(7-13)15-16-14)10-5-3-9(4-6-10)8-18-2/h3-6,11-12H,7-8H2,1-2H3/t11-,12-/m1/s1
InChIKeyPSCJOFFEBLPISG-VXGBXAGGSA-N
XLogP3.89
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 53.89
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-(methylsulfanylmethyl)benzene?
The IUPAC name of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methylsulfanylmethyl)benzene (CID 59154796) is 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methylsulfanylmethyl)benzene.
What is the SMILES notation for 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methylsulfanylmethyl)benzene?
The canonical SMILES for 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methylsulfanylmethyl)benzene is CO[C@H](c1ccc(CSC)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methylsulfanylmethyl)benzene?
The InChIKey is PSCJOFFEBLPISG-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H16FN3OS/c1-17-12(11(7-13)15-16-14)10-5-3-9(4-6-10)8-18-2/h3-6,11-12H,7-8H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methylsulfanylmethyl)benzene?
1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(methylsulfanylmethyl)benzene has a molecular weight of 269.35 g/mol, XLogP of 3.89, 7 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-(methylsulfanylmethyl)benzene is sourced from PubChem (CID 59154796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).