(2R,3R,4R,6R)-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol

C15H22FN3O3S — CID 138577361

IUPAC(2R,3R,4R,6R)-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol
SMILESC/N=N/N(C(C)F)[C@@H]1C[C@@H](Sc2ccccc2)O[C@H](CO)[C@@H]1O
InChIInChI=1S/C15H22FN3O3S/c1-10(16)19(18-17-2)12-8-14(22-13(9-20)15(12)21)23-11-6-4-3-5-7-11/h3-7,10,12-15,20-21H,8-9H2,1-2H3/b18-17+/t10?,12-,13-,14-,15-/m1/s1
InChIKeyWFYKYXWVQOTDMR-SJURNCFGSA-N
MW343.42 g/mol
LogP2.23
Rot. Bonds6

About (2R,3R,4R,6R)-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol

(2R,3R,4R,6R)-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol (PubChem CID 138577361) has the molecular formula C15H22FN3O3S and a molecular weight of 343.42 g/mol. Its IUPAC name is (2R,3R,4R,6R)-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,6R)-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol
PubChem CID138577361
Molecular FormulaC15H22FN3O3S
Molecular Weight343.42 g/mol
Exact Mass343.14
IUPAC Name(2R,3R,4R,6R)-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol
SMILESC/N=N/N(C(C)F)[C@@H]1C[C@@H](Sc2ccccc2)O[C@H](CO)[C@@H]1O
InChIInChI=1S/C15H22FN3O3S/c1-10(16)19(18-17-2)12-8-14(22-13(9-20)15(12)21)23-11-6-4-3-5-7-11/h3-7,10,12-15,20-21H,8-9H2,1-2H3/b18-17+/t10?,12-,13-,14-,15-/m1/s1
InChIKeyWFYKYXWVQOTDMR-SJURNCFGSA-N
XLogP2.23
TPSA77.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,6R)-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol?
The IUPAC name of (2R,3R,4R,6R)-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol (CID 138577361) is (2R,3R,4R,6R)-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol.
What is the SMILES notation for (2R,3R,4R,6R)-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol?
The canonical SMILES for (2R,3R,4R,6R)-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol is C/N=N/N(C(C)F)[C@@H]1C[C@@H](Sc2ccccc2)O[C@H](CO)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,6R)-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol?
The InChIKey is WFYKYXWVQOTDMR-SJURNCFGSA-N. The full InChI is InChI=1S/C15H22FN3O3S/c1-10(16)19(18-17-2)12-8-14(22-13(9-20)15(12)21)23-11-6-4-3-5-7-11/h3-7,10,12-15,20-21H,8-9H2,1-2H3/b18-17+/t10?,12-,13-,14-,15-/m1/s1.
What are the key properties of (2R,3R,4R,6R)-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol?
(2R,3R,4R,6R)-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol has a molecular weight of 343.42 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,6R)-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol is sourced from PubChem (CID 138577361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).