2,6-ditert-butyl-4-(2-methylidene-1,3,4-oxathiazol-5-yl)phenol

C17H23NO2S — CID 135587731

IUPAC2,6-ditert-butyl-4-(2-methylidene-1,3,4-oxathiazol-5-yl)phenol
SMILESC=C1OC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)=NS1
InChIInChI=1S/C17H23NO2S/c1-10-20-15(18-21-10)11-8-12(16(2,3)4)14(19)13(9-11)17(5,6)7/h8-9,19H,1H2,2-7H3
InChIKeyOSZHIVUFJQEFNE-UHFFFAOYSA-N
MW305.44 g/mol
LogP4.88
Rot. Bonds1

About 2,6-ditert-butyl-4-(2-methylidene-1,3,4-oxathiazol-5-yl)phenol

2,6-ditert-butyl-4-(2-methylidene-1,3,4-oxathiazol-5-yl)phenol (PubChem CID 135587731) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(2-methylidene-1,3,4-oxathiazol-5-yl)phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(2-methylidene-1,3,4-oxathiazol-5-yl)phenol
PubChem CID135587731
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name2,6-ditert-butyl-4-(2-methylidene-1,3,4-oxathiazol-5-yl)phenol
SMILESC=C1OC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)=NS1
InChIInChI=1S/C17H23NO2S/c1-10-20-15(18-21-10)11-8-12(16(2,3)4)14(19)13(9-11)17(5,6)7/h8-9,19H,1H2,2-7H3
InChIKeyOSZHIVUFJQEFNE-UHFFFAOYSA-N
XLogP4.88
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(2-methylidene-1,3,4-oxathiazol-5-yl)phenol?
The IUPAC name of 2,6-ditert-butyl-4-(2-methylidene-1,3,4-oxathiazol-5-yl)phenol (CID 135587731) is 2,6-ditert-butyl-4-(2-methylidene-1,3,4-oxathiazol-5-yl)phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-(2-methylidene-1,3,4-oxathiazol-5-yl)phenol?
The canonical SMILES for 2,6-ditert-butyl-4-(2-methylidene-1,3,4-oxathiazol-5-yl)phenol is C=C1OC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)=NS1.
What is the InChIKey of 2,6-ditert-butyl-4-(2-methylidene-1,3,4-oxathiazol-5-yl)phenol?
The InChIKey is OSZHIVUFJQEFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-10-20-15(18-21-10)11-8-12(16(2,3)4)14(19)13(9-11)17(5,6)7/h8-9,19H,1H2,2-7H3.
What are the key properties of 2,6-ditert-butyl-4-(2-methylidene-1,3,4-oxathiazol-5-yl)phenol?
2,6-ditert-butyl-4-(2-methylidene-1,3,4-oxathiazol-5-yl)phenol has a molecular weight of 305.44 g/mol, XLogP of 4.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(2-methylidene-1,3,4-oxathiazol-5-yl)phenol is sourced from PubChem (CID 135587731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).