4-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]sulfanylmethyl]oxane

C16H22FN3O2S — CID 59155249

IUPAC4-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]sulfanylmethyl]oxane
SMILESCO[C@H](c1ccc(SCC2CCOCC2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C16H22FN3O2S/c1-21-16(15(10-17)19-20-18)13-2-4-14(5-3-13)23-11-12-6-8-22-9-7-12/h2-5,12,15-16H,6-11H2,1H3/t15-,16-/m1/s1
InChIKeyPSWXVZXHWBNAGV-HZPDHXFCSA-N
MW339.44 g/mol
LogP4.54
Rot. Bonds8

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

4-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]sulfanylmethyl]oxane (PubChem CID 59155249) has the molecular formula C16H22FN3O2S and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]sulfanylmethyl]oxane.

Molecular Properties

Compound Name4-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]sulfanylmethyl]oxane
PubChem CID59155249
Molecular FormulaC16H22FN3O2S
Molecular Weight339.44 g/mol
Exact Mass339.14
IUPAC Name4-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]sulfanylmethyl]oxane
SMILESCO[C@H](c1ccc(SCC2CCOCC2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C16H22FN3O2S/c1-21-16(15(10-17)19-20-18)13-2-4-14(5-3-13)23-11-12-6-8-22-9-7-12/h2-5,12,15-16H,6-11H2,1H3/t15-,16-/m1/s1
InChIKeyPSWXVZXHWBNAGV-HZPDHXFCSA-N
XLogP4.54
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.54
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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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]sulfanylmethyl]oxane?
The IUPAC name of 4-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]sulfanylmethyl]oxane (CID 59155249) is 4-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]sulfanylmethyl]oxane.
What is the SMILES notation for 4-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]sulfanylmethyl]oxane?
The canonical SMILES for 4-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]sulfanylmethyl]oxane is CO[C@H](c1ccc(SCC2CCOCC2)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 4-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]sulfanylmethyl]oxane?
The InChIKey is PSWXVZXHWBNAGV-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H22FN3O2S/c1-21-16(15(10-17)19-20-18)13-2-4-14(5-3-13)23-11-12-6-8-22-9-7-12/h2-5,12,15-16H,6-11H2,1H3/t15-,16-/m1/s1.
What are the key properties of 4-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]sulfanylmethyl]oxane?
4-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]sulfanylmethyl]oxane has a molecular weight of 339.44 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]sulfanylmethyl]oxane is sourced from PubChem (CID 59155249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).