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

C18H26N2O2S — CID 10382256

IUPAC5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3H-1,3,4-thiadiazol-2-one
SMILESCC(C)(C)c1cc(CCc2n[nH]c(=O)s2)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H26N2O2S/c1-17(2,3)12-9-11(7-8-14-19-20-16(22)23-14)10-13(15(12)21)18(4,5)6/h9-10,21H,7-8H2,1-6H3,(H,20,22)
InChIKeyLCJZFRWDEQSTNA-UHFFFAOYSA-N
MW334.49 g/mol
LogP3.92
Rot. Bonds3

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

5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3H-1,3,4-thiadiazol-2-one (PubChem CID 10382256) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is 5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3H-1,3,4-thiadiazol-2-one.

Molecular Properties

Compound Name5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3H-1,3,4-thiadiazol-2-one
PubChem CID10382256
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC Name5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3H-1,3,4-thiadiazol-2-one
SMILESCC(C)(C)c1cc(CCc2n[nH]c(=O)s2)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H26N2O2S/c1-17(2,3)12-9-11(7-8-14-19-20-16(22)23-14)10-13(15(12)21)18(4,5)6/h9-10,21H,7-8H2,1-6H3,(H,20,22)
InChIKeyLCJZFRWDEQSTNA-UHFFFAOYSA-N
XLogP3.92
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3H-1,3,4-thiadiazol-2-one?
The IUPAC name of 5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3H-1,3,4-thiadiazol-2-one (CID 10382256) is 5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3H-1,3,4-thiadiazol-2-one.
What is the SMILES notation for 5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3H-1,3,4-thiadiazol-2-one?
The canonical SMILES for 5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3H-1,3,4-thiadiazol-2-one is CC(C)(C)c1cc(CCc2n[nH]c(=O)s2)cc(C(C)(C)C)c1O.
What is the InChIKey of 5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3H-1,3,4-thiadiazol-2-one?
The InChIKey is LCJZFRWDEQSTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-17(2,3)12-9-11(7-8-14-19-20-16(22)23-14)10-13(15(12)21)18(4,5)6/h9-10,21H,7-8H2,1-6H3,(H,20,22).
What are the key properties of 5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3H-1,3,4-thiadiazol-2-one?
5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3H-1,3,4-thiadiazol-2-one has a molecular weight of 334.49 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3H-1,3,4-thiadiazol-2-one is sourced from PubChem (CID 10382256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).