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

C16H21NO3S — CID 135778288

IUPAC5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3,4-oxathiazol-2-one
SMILESCC(C)(C)c1cc(-c2nsc(=O)o2)cc(C(C)(C)C)c1O
InChIInChI=1S/C16H21NO3S/c1-15(2,3)10-7-9(13-17-21-14(19)20-13)8-11(12(10)18)16(4,5)6/h7-8,18H,1-6H3
InChIKeyDWWNMIPPHGZAHO-UHFFFAOYSA-N
MW307.42 g/mol
LogP4.06
Rot. Bonds1

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

5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3,4-oxathiazol-2-one (PubChem CID 135778288) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3,4-oxathiazol-2-one.

Molecular Properties

Compound Name5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3,4-oxathiazol-2-one
PubChem CID135778288
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3,4-oxathiazol-2-one
SMILESCC(C)(C)c1cc(-c2nsc(=O)o2)cc(C(C)(C)C)c1O
InChIInChI=1S/C16H21NO3S/c1-15(2,3)10-7-9(13-17-21-14(19)20-13)8-11(12(10)18)16(4,5)6/h7-8,18H,1-6H3
InChIKeyDWWNMIPPHGZAHO-UHFFFAOYSA-N
XLogP4.06
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3,4-oxathiazol-2-one?
The IUPAC name of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3,4-oxathiazol-2-one (CID 135778288) is 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3,4-oxathiazol-2-one.
What is the SMILES notation for 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3,4-oxathiazol-2-one?
The canonical SMILES for 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3,4-oxathiazol-2-one is CC(C)(C)c1cc(-c2nsc(=O)o2)cc(C(C)(C)C)c1O.
What is the InChIKey of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3,4-oxathiazol-2-one?
The InChIKey is DWWNMIPPHGZAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-15(2,3)10-7-9(13-17-21-14(19)20-13)8-11(12(10)18)16(4,5)6/h7-8,18H,1-6H3.
What are the key properties of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3,4-oxathiazol-2-one?
5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3,4-oxathiazol-2-one has a molecular weight of 307.42 g/mol, XLogP of 4.06, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3,4-oxathiazol-2-one is sourced from PubChem (CID 135778288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).