5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol

C12H15N3O3S — CID 71177313

IUPAC5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol
SMILES[N-]=[N+]=NC1CC(O)C(CO)OC1Sc1ccccc1
InChIInChI=1S/C12H15N3O3S/c13-15-14-9-6-10(17)11(7-16)18-12(9)19-8-4-2-1-3-5-8/h1-5,9-12,16-17H,6-7H2
InChIKeyBTMQRWMABCLUOT-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.93
Rot. Bonds4

About 5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol

5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol (PubChem CID 71177313) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol.

Molecular Properties

Compound Name5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol
PubChem CID71177313
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol
SMILES[N-]=[N+]=NC1CC(O)C(CO)OC1Sc1ccccc1
InChIInChI=1S/C12H15N3O3S/c13-15-14-9-6-10(17)11(7-16)18-12(9)19-8-4-2-1-3-5-8/h1-5,9-12,16-17H,6-7H2
InChIKeyBTMQRWMABCLUOT-UHFFFAOYSA-N
XLogP1.93
TPSA98.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

2-(azidomethyl)-6-[(E)-3-phenylprop-2-enyl]sulfanyloxane-3,4,5-triol
CID 20258409
(2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 46885358
(2R,5S)-2-azido-6-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]oxane-3,4,5-triol
CID 138966129
(2S,3R,4R,5R)-2-[azido(hydroxy)methyl]-4-fluoro-6-phenylsulfanyloxane-3,5-diol
CID 137527336
(2R,3R,4S,5R,6S)-2-(azidomethyl)-4-fluoro-6-phenylsulfanyloxane-3,5-diol
CID 137531440
(2R,3R,4R,6R)-4-(5-fluoro-4,5-dihydrotriazol-1-yl)-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol
CID 138516921
(2R,3R,4R,6R)-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol
CID 138577361
[(2R,3R,4R,5R,6S)-5-azido-3-butoxy-4-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol
CID 164843969
2-(Azidomethyl)-4-fluoro-6-phenylsulfanyloxane-3,5-diol
CID 166506882
[(2S,3R,4S,5R,6S)-5-azido-4-fluoro-3-methyl-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol
CID 167557263
[(2S,4S,6S)-5-azido-4-fluoro-3-methyl-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol
CID 169954112
(3R,4S,5R,6S)-2-(azidomethyl)-4-fluoro-6-phenylsulfanyloxane-3,5-diol
CID 169956292

Frequently Asked Questions

What is the IUPAC name of 5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol?
The IUPAC name of 5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol (CID 71177313) is 5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol.
What is the SMILES notation for 5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol?
The canonical SMILES for 5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol is [N-]=[N+]=NC1CC(O)C(CO)OC1Sc1ccccc1.
What is the InChIKey of 5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol?
The InChIKey is BTMQRWMABCLUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c13-15-14-9-6-10(17)11(7-16)18-12(9)19-8-4-2-1-3-5-8/h1-5,9-12,16-17H,6-7H2.
What are the key properties of 5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol?
5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol has a molecular weight of 281.34 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol is sourced from PubChem (CID 71177313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).