4,5-ditert-butyl-3,6-dihydro-2H-thiopyran

C13H24S — CID 58778261

IUPAC4,5-ditert-butyl-3,6-dihydro-2H-thiopyran
SMILESCC(C)(C)C1=C(C(C)(C)C)CSCC1
InChIInChI=1S/C13H24S/c1-12(2,3)10-7-8-14-9-11(10)13(4,5)6/h7-9H2,1-6H3
InChIKeyUZKSTBPVRSORLW-UHFFFAOYSA-N
MW212.40 g/mol
LogP4.51
Rot. Bonds

About 4,5-ditert-butyl-3,6-dihydro-2H-thiopyran

4,5-ditert-butyl-3,6-dihydro-2H-thiopyran (PubChem CID 58778261) has the molecular formula C13H24S and a molecular weight of 212.40 g/mol. Its IUPAC name is 4,5-ditert-butyl-3,6-dihydro-2H-thiopyran.

Molecular Properties

Compound Name4,5-ditert-butyl-3,6-dihydro-2H-thiopyran
PubChem CID58778261
Molecular FormulaC13H24S
Molecular Weight212.40 g/mol
Exact Mass212.16
IUPAC Name4,5-ditert-butyl-3,6-dihydro-2H-thiopyran
SMILESCC(C)(C)C1=C(C(C)(C)C)CSCC1
InChIInChI=1S/C13H24S/c1-12(2,3)10-7-8-14-9-11(10)13(4,5)6/h7-9H2,1-6H3
InChIKeyUZKSTBPVRSORLW-UHFFFAOYSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.40
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-3,6-dihydro-2H-thiopyran?
The IUPAC name of 4,5-ditert-butyl-3,6-dihydro-2H-thiopyran (CID 58778261) is 4,5-ditert-butyl-3,6-dihydro-2H-thiopyran.
What is the SMILES notation for 4,5-ditert-butyl-3,6-dihydro-2H-thiopyran?
The canonical SMILES for 4,5-ditert-butyl-3,6-dihydro-2H-thiopyran is CC(C)(C)C1=C(C(C)(C)C)CSCC1.
What is the InChIKey of 4,5-ditert-butyl-3,6-dihydro-2H-thiopyran?
The InChIKey is UZKSTBPVRSORLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24S/c1-12(2,3)10-7-8-14-9-11(10)13(4,5)6/h7-9H2,1-6H3.
What are the key properties of 4,5-ditert-butyl-3,6-dihydro-2H-thiopyran?
4,5-ditert-butyl-3,6-dihydro-2H-thiopyran has a molecular weight of 212.40 g/mol, XLogP of 4.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-3,6-dihydro-2H-thiopyran is sourced from PubChem (CID 58778261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).