5-(3,5-ditert-butyl-4-hydroxyphenyl)-3H-1,3,4-thiadiazol-2-one

C16H22N2O2S — CID 135407197

IUPAC5-(3,5-ditert-butyl-4-hydroxyphenyl)-3H-1,3,4-thiadiazol-2-one
SMILESCC(C)(C)c1cc(-c2n[nH]c(=O)s2)cc(C(C)(C)C)c1O
InChIInChI=1S/C16H22N2O2S/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)
InChIKeyWWZRRRDQLCSEED-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.80
Rot. Bonds1

About 5-(3,5-ditert-butyl-4-hydroxyphenyl)-3H-1,3,4-thiadiazol-2-one

5-(3,5-ditert-butyl-4-hydroxyphenyl)-3H-1,3,4-thiadiazol-2-one (PubChem CID 135407197) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 5-(3,5-ditert-butyl-4-hydroxyphenyl)-3H-1,3,4-thiadiazol-2-one.

Molecular Properties

Compound Name5-(3,5-ditert-butyl-4-hydroxyphenyl)-3H-1,3,4-thiadiazol-2-one
PubChem CID135407197
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name5-(3,5-ditert-butyl-4-hydroxyphenyl)-3H-1,3,4-thiadiazol-2-one
SMILESCC(C)(C)c1cc(-c2n[nH]c(=O)s2)cc(C(C)(C)C)c1O
InChIInChI=1S/C16H22N2O2S/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)
InChIKeyWWZRRRDQLCSEED-UHFFFAOYSA-N
XLogP3.80
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-3H-1,3,4-thiadiazol-2-one?
The IUPAC name of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-3H-1,3,4-thiadiazol-2-one (CID 135407197) is 5-(3,5-ditert-butyl-4-hydroxyphenyl)-3H-1,3,4-thiadiazol-2-one.
What is the SMILES notation for 5-(3,5-ditert-butyl-4-hydroxyphenyl)-3H-1,3,4-thiadiazol-2-one?
The canonical SMILES for 5-(3,5-ditert-butyl-4-hydroxyphenyl)-3H-1,3,4-thiadiazol-2-one is CC(C)(C)c1cc(-c2n[nH]c(=O)s2)cc(C(C)(C)C)c1O.
What is the InChIKey of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-3H-1,3,4-thiadiazol-2-one?
The InChIKey is WWZRRRDQLCSEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/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-thiadiazol-2-one?
5-(3,5-ditert-butyl-4-hydroxyphenyl)-3H-1,3,4-thiadiazol-2-one has a molecular weight of 306.43 g/mol, XLogP of 3.80, 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-thiadiazol-2-one is sourced from PubChem (CID 135407197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).