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

C14H16N2O5S — CID 129427262

IUPAC3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione
SMILESCc1ccc(-c2nn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=S)o2)cc1
InChIInChI=1S/C14H16N2O5S/c1-7-2-4-8(5-3-7)12-15-16(14(22)21-12)13-11(19)10(18)9(6-17)20-13/h2-5,9-11,13,17-19H,6H2,1H3/t9-,10-,11-,13-/m1/s1
InChIKeyCWTKYAHLAKELJQ-PRULPYPASA-N
MW324.36 g/mol
LogP0.79
Rot. Bonds3

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

3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione (PubChem CID 129427262) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione
PubChem CID129427262
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Name3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione
SMILESCc1ccc(-c2nn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=S)o2)cc1
InChIInChI=1S/C14H16N2O5S/c1-7-2-4-8(5-3-7)12-15-16(14(22)21-12)13-11(19)10(18)9(6-17)20-13/h2-5,9-11,13,17-19H,6H2,1H3/t9-,10-,11-,13-/m1/s1
InChIKeyCWTKYAHLAKELJQ-PRULPYPASA-N
XLogP0.79
TPSA100.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-1,3,4-oxadiazole-2-thione
CID 681691
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
2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-diphenyl-1,2,4-triazole-3-thione
CID 171984587
N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methylphenyl)-4-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl]acetamide
CID 51696370
N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methylphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl]acetamide
CID 51696362
N-[(2R,3R,4R,5S,6R)-2-[4-butan-2-yl-3-(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 22696227
2-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90960468
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione
CID 135856005
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(4-methylanilino)pyrimidin-2-one
CID 10404573
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-1,2,4-triazole-3-carboxamide
CID 101404243
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
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-methyl-3-[(4-methylphenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl]acetamide
CID 22696139

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione (CID 129427262) is 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione is Cc1ccc(-c2nn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=S)o2)cc1.
What is the InChIKey of 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is CWTKYAHLAKELJQ-PRULPYPASA-N. The full InChI is InChI=1S/C14H16N2O5S/c1-7-2-4-8(5-3-7)12-15-16(14(22)21-12)13-11(19)10(18)9(6-17)20-13/h2-5,9-11,13,17-19H,6H2,1H3/t9-,10-,11-,13-/m1/s1.
What are the key properties of 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione?
3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 324.36 g/mol, XLogP of 0.79, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 129427262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).