3-(hydroxymethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione

C10H10N2O2S — CID 790027

IUPAC3-(hydroxymethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione
SMILESCc1ccc(-c2nn(CO)c(=S)o2)cc1
InChIInChI=1S/C10H10N2O2S/c1-7-2-4-8(5-3-7)9-11-12(6-13)10(15)14-9/h2-5,13H,6H2,1H3
InChIKeyVQUCGDCJSHQZDB-UHFFFAOYSA-N
MW222.27 g/mol
LogP2.13
Rot. Bonds2

About 3-(hydroxymethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione

3-(hydroxymethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione (PubChem CID 790027) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-(hydroxymethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione
PubChem CID790027
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Name3-(hydroxymethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione
SMILESCc1ccc(-c2nn(CO)c(=S)o2)cc1
InChIInChI=1S/C10H10N2O2S/c1-7-2-4-8(5-3-7)9-11-12(6-13)10(15)14-9/h2-5,13H,6H2,1H3
InChIKeyVQUCGDCJSHQZDB-UHFFFAOYSA-N
XLogP2.13
TPSA51.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-(hydroxymethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione (CID 790027) is 3-(hydroxymethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-(hydroxymethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-(hydroxymethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione is Cc1ccc(-c2nn(CO)c(=S)o2)cc1.
What is the InChIKey of 3-(hydroxymethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is VQUCGDCJSHQZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S/c1-7-2-4-8(5-3-7)9-11-12(6-13)10(15)14-9/h2-5,13H,6H2,1H3.
What are the key properties of 3-(hydroxymethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione?
3-(hydroxymethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 222.27 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 790027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).