2,6-ditert-butyl-4H-pyran-3-thiol

C13H22OS — CID 173329822

IUPAC2,6-ditert-butyl-4H-pyran-3-thiol
SMILESCC(C)(C)C1=CCC(S)=C(C(C)(C)C)O1
InChIInChI=1S/C13H22OS/c1-12(2,3)10-8-7-9(15)11(14-10)13(4,5)6/h8,15H,7H2,1-6H3
InChIKeyYFBNHZPSIXQAHW-UHFFFAOYSA-N
MW226.38 g/mol
LogP4.52
Rot. Bonds

About 2,6-ditert-butyl-4H-pyran-3-thiol

2,6-ditert-butyl-4H-pyran-3-thiol (PubChem CID 173329822) has the molecular formula C13H22OS and a molecular weight of 226.38 g/mol. Its IUPAC name is 2,6-ditert-butyl-4H-pyran-3-thiol.

Molecular Properties

Compound Name2,6-ditert-butyl-4H-pyran-3-thiol
PubChem CID173329822
Molecular FormulaC13H22OS
Molecular Weight226.38 g/mol
Exact Mass226.14
IUPAC Name2,6-ditert-butyl-4H-pyran-3-thiol
SMILESCC(C)(C)C1=CCC(S)=C(C(C)(C)C)O1
InChIInChI=1S/C13H22OS/c1-12(2,3)10-8-7-9(15)11(14-10)13(4,5)6/h8,15H,7H2,1-6H3
InChIKeyYFBNHZPSIXQAHW-UHFFFAOYSA-N
XLogP4.52
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.38
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4H-Pyran, 2,6-bis(1,1-dimethylethyl)-4-methyl-
CID 115939
2,6-ditert-butyl-4H-pyran
CID 13802905
2,6-Ditert-butylpyran-4-thione
CID 18671203
2,6-Ditert-butylpyran-4-tellone
CID 18671204
2-tert-butyl-6-methyl-4H-pyran
CID 141260258

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4H-pyran-3-thiol?
The IUPAC name of 2,6-ditert-butyl-4H-pyran-3-thiol (CID 173329822) is 2,6-ditert-butyl-4H-pyran-3-thiol.
What is the SMILES notation for 2,6-ditert-butyl-4H-pyran-3-thiol?
The canonical SMILES for 2,6-ditert-butyl-4H-pyran-3-thiol is CC(C)(C)C1=CCC(S)=C(C(C)(C)C)O1.
What is the InChIKey of 2,6-ditert-butyl-4H-pyran-3-thiol?
The InChIKey is YFBNHZPSIXQAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS/c1-12(2,3)10-8-7-9(15)11(14-10)13(4,5)6/h8,15H,7H2,1-6H3.
What are the key properties of 2,6-ditert-butyl-4H-pyran-3-thiol?
2,6-ditert-butyl-4H-pyran-3-thiol has a molecular weight of 226.38 g/mol, XLogP of 4.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4H-pyran-3-thiol is sourced from PubChem (CID 173329822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).