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

C15H20FN3O2S — CID 59154813

IUPAC1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-cyclopentylsulfinylbenzene
SMILESCO[C@H](c1ccc(S(=O)C2CCCC2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C15H20FN3O2S/c1-21-15(14(10-16)18-19-17)11-6-8-13(9-7-11)22(20)12-4-2-3-5-12/h6-9,12,14-15H,2-5,10H2,1H3/t14-,15-,22?/m1/s1
InChIKeyDTMVEZWUEBZYPZ-WGWRJLPMSA-N
MW325.41 g/mol
LogP4.07
Rot. Bonds7

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

1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-cyclopentylsulfinylbenzene (PubChem CID 59154813) has the molecular formula C15H20FN3O2S and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-cyclopentylsulfinylbenzene.

Molecular Properties

Compound Name1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-cyclopentylsulfinylbenzene
PubChem CID59154813
Molecular FormulaC15H20FN3O2S
Molecular Weight325.41 g/mol
Exact Mass325.13
IUPAC Name1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-cyclopentylsulfinylbenzene
SMILESCO[C@H](c1ccc(S(=O)C2CCCC2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C15H20FN3O2S/c1-21-15(14(10-16)18-19-17)11-6-8-13(9-7-11)22(20)12-4-2-3-5-12/h6-9,12,14-15H,2-5,10H2,1H3/t14-,15-,22?/m1/s1
InChIKeyDTMVEZWUEBZYPZ-WGWRJLPMSA-N
XLogP4.07
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.07
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-cyclopentylsulfinylbenzene?
The IUPAC name of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-cyclopentylsulfinylbenzene (CID 59154813) is 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-cyclopentylsulfinylbenzene.
What is the SMILES notation for 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-cyclopentylsulfinylbenzene?
The canonical SMILES for 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-cyclopentylsulfinylbenzene is CO[C@H](c1ccc(S(=O)C2CCCC2)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-cyclopentylsulfinylbenzene?
The InChIKey is DTMVEZWUEBZYPZ-WGWRJLPMSA-N. The full InChI is InChI=1S/C15H20FN3O2S/c1-21-15(14(10-16)18-19-17)11-6-8-13(9-7-11)22(20)12-4-2-3-5-12/h6-9,12,14-15H,2-5,10H2,1H3/t14-,15-,22?/m1/s1.
What are the key properties of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-cyclopentylsulfinylbenzene?
1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-cyclopentylsulfinylbenzene has a molecular weight of 325.41 g/mol, XLogP of 4.07, 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-cyclopentylsulfinylbenzene is sourced from PubChem (CID 59154813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).