5-(3,4-dihydroxyphenyl)-3H-1,3,4-oxadiazole-2-thione

C8H6N2O3S — CID 135574467

IUPAC5-(3,4-dihydroxyphenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESOc1ccc(-c2n[nH]c(=S)o2)cc1O
InChIInChI=1S/C8H6N2O3S/c11-5-2-1-4(3-6(5)12)7-9-10-8(14)13-7/h1-3,11-12H,(H,10,14)
InChIKeyOKRMJUPASFYVMN-UHFFFAOYSA-N
MW210.21 g/mol
LogP1.81
Rot. Bonds1

About 5-(3,4-dihydroxyphenyl)-3H-1,3,4-oxadiazole-2-thione

5-(3,4-dihydroxyphenyl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 135574467) has the molecular formula C8H6N2O3S and a molecular weight of 210.21 g/mol. Its IUPAC name is 5-(3,4-dihydroxyphenyl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(3,4-dihydroxyphenyl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID135574467
Molecular FormulaC8H6N2O3S
Molecular Weight210.21 g/mol
Exact Mass210.01
IUPAC Name5-(3,4-dihydroxyphenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESOc1ccc(-c2n[nH]c(=S)o2)cc1O
InChIInChI=1S/C8H6N2O3S/c11-5-2-1-4(3-6(5)12)7-9-10-8(14)13-7/h1-3,11-12H,(H,10,14)
InChIKeyOKRMJUPASFYVMN-UHFFFAOYSA-N
XLogP1.81
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydroxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(3,4-dihydroxyphenyl)-3H-1,3,4-oxadiazole-2-thione (CID 135574467) is 5-(3,4-dihydroxyphenyl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(3,4-dihydroxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(3,4-dihydroxyphenyl)-3H-1,3,4-oxadiazole-2-thione is Oc1ccc(-c2n[nH]c(=S)o2)cc1O.
What is the InChIKey of 5-(3,4-dihydroxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is OKRMJUPASFYVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3S/c11-5-2-1-4(3-6(5)12)7-9-10-8(14)13-7/h1-3,11-12H,(H,10,14).
What are the key properties of 5-(3,4-dihydroxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
5-(3,4-dihydroxyphenyl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 210.21 g/mol, XLogP of 1.81, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydroxyphenyl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 135574467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).