5-(3,5-ditert-butyl-4-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione

C16H22N2OS2 — CID 3037018

IUPAC5-(3,5-ditert-butyl-4-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione
SMILESCC(C)(C)c1cc(-c2n[nH]c(=S)s2)cc(C(C)(C)C)c1O
InChIInChI=1S/C16H22N2OS2/c1-15(2,3)10-7-9(13-17-18-14(20)21-13)8-11(12(10)19)16(4,5)6/h7-8,19H,1-6H3,(H,18,20)
InChIKeyMYNMGQGXYYHMEX-UHFFFAOYSA-N
MW322.50 g/mol
LogP5.17
Rot. Bonds1

About 5-(3,5-ditert-butyl-4-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione

5-(3,5-ditert-butyl-4-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 3037018) has the molecular formula C16H22N2OS2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 5-(3,5-ditert-butyl-4-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(3,5-ditert-butyl-4-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione
PubChem CID3037018
Molecular FormulaC16H22N2OS2
Molecular Weight322.50 g/mol
Exact Mass322.12
IUPAC Name5-(3,5-ditert-butyl-4-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione
SMILESCC(C)(C)c1cc(-c2n[nH]c(=S)s2)cc(C(C)(C)C)c1O
InChIInChI=1S/C16H22N2OS2/c1-15(2,3)10-7-9(13-17-18-14(20)21-13)8-11(12(10)19)16(4,5)6/h7-8,19H,1-6H3,(H,18,20)
InChIKeyMYNMGQGXYYHMEX-UHFFFAOYSA-N
XLogP5.17
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.50
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-(3,5-ditert-butyl-4-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione (CID 3037018) is 5-(3,5-ditert-butyl-4-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(3,5-ditert-butyl-4-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(3,5-ditert-butyl-4-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione is CC(C)(C)c1cc(-c2n[nH]c(=S)s2)cc(C(C)(C)C)c1O.
What is the InChIKey of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is MYNMGQGXYYHMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS2/c1-15(2,3)10-7-9(13-17-18-14(20)21-13)8-11(12(10)19)16(4,5)6/h7-8,19H,1-6H3,(H,18,20).
What are the key properties of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione?
5-(3,5-ditert-butyl-4-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 322.50 g/mol, XLogP of 5.17, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-ditert-butyl-4-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 3037018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).