2,6-ditert-butyl-4H-thiopyran

C13H22S — CID 12513622

IUPAC2,6-ditert-butyl-4H-thiopyran
SMILESCC(C)(C)C1=CCC=C(C(C)(C)C)S1
InChIInChI=1S/C13H22S/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6/h8-9H,7H2,1-6H3
InChIKeyJFDZAXDJYMYWKY-UHFFFAOYSA-N
MW210.39 g/mol
LogP4.98
Rot. Bonds

About 2,6-ditert-butyl-4H-thiopyran

2,6-ditert-butyl-4H-thiopyran (PubChem CID 12513622) has the molecular formula C13H22S and a molecular weight of 210.39 g/mol. Its IUPAC name is 2,6-ditert-butyl-4H-thiopyran.

Molecular Properties

Compound Name2,6-ditert-butyl-4H-thiopyran
PubChem CID12513622
Molecular FormulaC13H22S
Molecular Weight210.39 g/mol
Exact Mass210.14
IUPAC Name2,6-ditert-butyl-4H-thiopyran
SMILESCC(C)(C)C1=CCC=C(C(C)(C)C)S1
InChIInChI=1S/C13H22S/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6/h8-9H,7H2,1-6H3
InChIKeyJFDZAXDJYMYWKY-UHFFFAOYSA-N
XLogP4.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.39
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2,6-ditert-butyl-4H-thiopyran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4H-thiopyran?
The IUPAC name of 2,6-ditert-butyl-4H-thiopyran (CID 12513622) is 2,6-ditert-butyl-4H-thiopyran.
What is the SMILES notation for 2,6-ditert-butyl-4H-thiopyran?
The canonical SMILES for 2,6-ditert-butyl-4H-thiopyran is CC(C)(C)C1=CCC=C(C(C)(C)C)S1.
What is the InChIKey of 2,6-ditert-butyl-4H-thiopyran?
The InChIKey is JFDZAXDJYMYWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22S/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6/h8-9H,7H2,1-6H3.
What are the key properties of 2,6-ditert-butyl-4H-thiopyran?
2,6-ditert-butyl-4H-thiopyran has a molecular weight of 210.39 g/mol, XLogP of 4.98, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4H-thiopyran is sourced from PubChem (CID 12513622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).