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

C8H6N2O4S — CID 3881577

IUPAC5-(3,4,5-trihydroxyphenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESOc1cc(-c2n[nH]c(=S)o2)cc(O)c1O
InChIInChI=1S/C8H6N2O4S/c11-4-1-3(2-5(12)6(4)13)7-9-10-8(15)14-7/h1-2,11-13H,(H,10,15)
InChIKeyVNGHRQGJOOKVDC-UHFFFAOYSA-N
MW226.21 g/mol
LogP1.52
Rot. Bonds1

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

5-(3,4,5-trihydroxyphenyl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 3881577) has the molecular formula C8H6N2O4S and a molecular weight of 226.21 g/mol. Its IUPAC name is 5-(3,4,5-trihydroxyphenyl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(3,4,5-trihydroxyphenyl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID3881577
Molecular FormulaC8H6N2O4S
Molecular Weight226.21 g/mol
Exact Mass226.00
IUPAC Name5-(3,4,5-trihydroxyphenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESOc1cc(-c2n[nH]c(=S)o2)cc(O)c1O
InChIInChI=1S/C8H6N2O4S/c11-4-1-3(2-5(12)6(4)13)7-9-10-8(15)14-7/h1-2,11-13H,(H,10,15)
InChIKeyVNGHRQGJOOKVDC-UHFFFAOYSA-N
XLogP1.52
TPSA102.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.21
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

Analyze 5-(3,4,5-trihydroxyphenyl)-3H-1,3,4-oxadiazole-2-thione with MolForge

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Related Compounds

4-(5-Mercapto-1,3,4-oxadiazol-2-yl)phenol
CID 739395
3-(5-Mercapto-[1,3,4]oxadiazol-2-yl)-phenol
CID 745318
5-(3,4,5-Trimethoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 775110
5-(3,4,5-Trihydroxyphenyl)-1,3,4-oxathiazol-2-one
CID 136498865
5-(3,5-dihydroxyphenyl)-3H-1,3,4-oxadiazole-2-thione
CID 137793995
3,4,5-Trihydroxybenzaldehyde thiosemicarbazone
CID 166624697
5-(4-Ethoxy-3,5-dimethoxyphenyl)-1,3,4-oxadiazole-2(3H)-thione
CID 4569663
Ethyl 3,4,5-trihydroxybenzenecarboximidate;hydrochloride
CID 135461167
Benzenecarboximidic acid, 3,4,5-trihydroxy-, ethyl ester
CID 135461168
2-Mercapto-5-(3,4-dihydroxyphenyl)-1,3,4-oxadiazole
CID 135574467
5-(3,4-dihydroxyphenyl)-3H-1,3,4-oxadiazole-2-thione;N,N-dimethylformamide
CID 136431831
Propyl 3,4,5-trihydroxybenzenecarboximidate
CID 142021980

Frequently Asked Questions

What is the IUPAC name of 5-(3,4,5-trihydroxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(3,4,5-trihydroxyphenyl)-3H-1,3,4-oxadiazole-2-thione (CID 3881577) is 5-(3,4,5-trihydroxyphenyl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(3,4,5-trihydroxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(3,4,5-trihydroxyphenyl)-3H-1,3,4-oxadiazole-2-thione is Oc1cc(-c2n[nH]c(=S)o2)cc(O)c1O.
What is the InChIKey of 5-(3,4,5-trihydroxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is VNGHRQGJOOKVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O4S/c11-4-1-3(2-5(12)6(4)13)7-9-10-8(15)14-7/h1-2,11-13H,(H,10,15).
What are the key properties of 5-(3,4,5-trihydroxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
5-(3,4,5-trihydroxyphenyl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 226.21 g/mol, XLogP of 1.52, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,5-trihydroxyphenyl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 3881577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).