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

C14H18FN3O3S — CID 59155325

IUPAC3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]thiolane 1,1-dioxide
SMILESCO[C@H](c1ccc(C2CCS(=O)(=O)C2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C14H18FN3O3S/c1-21-14(13(8-15)17-18-16)11-4-2-10(3-5-11)12-6-7-22(19,20)9-12/h2-5,12-14H,6-9H2,1H3/t12?,13-,14-/m1/s1
InChIKeyRZFGPBRFMSVMNV-ILMHWDKJSA-N
MW327.38 g/mol
LogP2.92
Rot. Bonds6

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

3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]thiolane 1,1-dioxide (PubChem CID 59155325) has the molecular formula C14H18FN3O3S and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]thiolane 1,1-dioxide
PubChem CID59155325
Molecular FormulaC14H18FN3O3S
Molecular Weight327.38 g/mol
Exact Mass327.11
IUPAC Name3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]thiolane 1,1-dioxide
SMILESCO[C@H](c1ccc(C2CCS(=O)(=O)C2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C14H18FN3O3S/c1-21-14(13(8-15)17-18-16)11-4-2-10(3-5-11)12-6-7-22(19,20)9-12/h2-5,12-14H,6-9H2,1H3/t12?,13-,14-/m1/s1
InChIKeyRZFGPBRFMSVMNV-ILMHWDKJSA-N
XLogP2.92
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.92
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 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]thiolane 1,1-dioxide (CID 59155325) is 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]thiolane 1,1-dioxide is CO[C@H](c1ccc(C2CCS(=O)(=O)C2)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]thiolane 1,1-dioxide?
The InChIKey is RZFGPBRFMSVMNV-ILMHWDKJSA-N. The full InChI is InChI=1S/C14H18FN3O3S/c1-21-14(13(8-15)17-18-16)11-4-2-10(3-5-11)12-6-7-22(19,20)9-12/h2-5,12-14H,6-9H2,1H3/t12?,13-,14-/m1/s1.
What are the key properties of 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]thiolane 1,1-dioxide?
3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]thiolane 1,1-dioxide has a molecular weight of 327.38 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]thiolane 1,1-dioxide is sourced from PubChem (CID 59155325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).