3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-1,3,4-oxadiazole-2-thione

C13H14N2O5S — CID 681691

IUPAC3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-1,3,4-oxadiazole-2-thione
SMILESOC[C@H]1O[C@@H](n2nc(-c3ccccc3)oc2=S)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H14N2O5S/c16-6-8-9(17)10(18)12(19-8)15-13(21)20-11(14-15)7-4-2-1-3-5-7/h1-5,8-10,12,16-18H,6H2/t8-,9-,10+,12-/m1/s1
InChIKeyOTNUFIBRIVYITJ-MWGHHZFTSA-N
MW310.33 g/mol
LogP0.48
Rot. Bonds3

About 3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-1,3,4-oxadiazole-2-thione

3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-1,3,4-oxadiazole-2-thione (PubChem CID 681691) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is 3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-1,3,4-oxadiazole-2-thione
PubChem CID681691
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-1,3,4-oxadiazole-2-thione
SMILESOC[C@H]1O[C@@H](n2nc(-c3ccccc3)oc2=S)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H14N2O5S/c16-6-8-9(17)10(18)12(19-8)15-13(21)20-11(14-15)7-4-2-1-3-5-7/h1-5,8-10,12,16-18H,6H2/t8-,9-,10+,12-/m1/s1
InChIKeyOTNUFIBRIVYITJ-MWGHHZFTSA-N
XLogP0.48
TPSA100.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-1,3,4-oxadiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione
CID 129427262
2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-diphenyl-1,2,4-triazole-3-thione
CID 171984587
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole-3-thione
CID 100942361
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-1,2,4-triazole-3-carboxamide
CID 101404243
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-phenyltriazol-1-yl)oxane-3,4,5-triol
CID 11565773
1,1'-biphenyl;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 158276148
(2R,3R,4S,5R)-2-(2,6-diphenylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11058553
4-[(E)-benzylideneamino]-6-methyl-3-sulfanylidene-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one
CID 11235202
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-phenylpyridin-2-one
CID 71463260
(2R,3R,4S,5R)-2-(2-bromo-6-phenylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 10949556
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]oxolane-3,4-diol
CID 24984664
3-methyl-5-phenyl-1,3,4-oxadiazole-2-thione
CID 15039180

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-1,3,4-oxadiazole-2-thione (CID 681691) is 3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-1,3,4-oxadiazole-2-thione is OC[C@H]1O[C@@H](n2nc(-c3ccccc3)oc2=S)[C@@H](O)[C@@H]1O.
What is the InChIKey of 3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-1,3,4-oxadiazole-2-thione?
The InChIKey is OTNUFIBRIVYITJ-MWGHHZFTSA-N. The full InChI is InChI=1S/C13H14N2O5S/c16-6-8-9(17)10(18)12(19-8)15-13(21)20-11(14-15)7-4-2-1-3-5-7/h1-5,8-10,12,16-18H,6H2/t8-,9-,10+,12-/m1/s1.
What are the key properties of 3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-1,3,4-oxadiazole-2-thione?
3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-1,3,4-oxadiazole-2-thione has a molecular weight of 310.33 g/mol, XLogP of 0.48, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 681691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).