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

C13H24S — CID 58778252

IUPAC3,4-ditert-butyl-3,6-dihydro-2H-thiopyran
SMILESCC(C)(C)C1=CCSCC1C(C)(C)C
InChIInChI=1S/C13H24S/c1-12(2,3)10-7-8-14-9-11(10)13(4,5)6/h7,11H,8-9H2,1-6H3
InChIKeyWNACIXLXDYVOLT-UHFFFAOYSA-N
MW212.40 g/mol
LogP4.37
Rot. Bonds

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

3,4-ditert-butyl-3,6-dihydro-2H-thiopyran (PubChem CID 58778252) has the molecular formula C13H24S and a molecular weight of 212.40 g/mol. Its IUPAC name is 3,4-ditert-butyl-3,6-dihydro-2H-thiopyran.

Molecular Properties

Compound Name3,4-ditert-butyl-3,6-dihydro-2H-thiopyran
PubChem CID58778252
Molecular FormulaC13H24S
Molecular Weight212.40 g/mol
Exact Mass212.16
IUPAC Name3,4-ditert-butyl-3,6-dihydro-2H-thiopyran
SMILESCC(C)(C)C1=CCSCC1C(C)(C)C
InChIInChI=1S/C13H24S/c1-12(2,3)10-7-8-14-9-11(10)13(4,5)6/h7,11H,8-9H2,1-6H3
InChIKeyWNACIXLXDYVOLT-UHFFFAOYSA-N
XLogP4.37
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 ≤ 54.37
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 3,4-ditert-butyl-3,6-dihydro-2H-thiopyran?
The IUPAC name of 3,4-ditert-butyl-3,6-dihydro-2H-thiopyran (CID 58778252) is 3,4-ditert-butyl-3,6-dihydro-2H-thiopyran.
What is the SMILES notation for 3,4-ditert-butyl-3,6-dihydro-2H-thiopyran?
The canonical SMILES for 3,4-ditert-butyl-3,6-dihydro-2H-thiopyran is CC(C)(C)C1=CCSCC1C(C)(C)C.
What is the InChIKey of 3,4-ditert-butyl-3,6-dihydro-2H-thiopyran?
The InChIKey is WNACIXLXDYVOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24S/c1-12(2,3)10-7-8-14-9-11(10)13(4,5)6/h7,11H,8-9H2,1-6H3.
What are the key properties of 3,4-ditert-butyl-3,6-dihydro-2H-thiopyran?
3,4-ditert-butyl-3,6-dihydro-2H-thiopyran has a molecular weight of 212.40 g/mol, XLogP of 4.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-3,6-dihydro-2H-thiopyran is sourced from PubChem (CID 58778252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).