2,6-bis(tert-butylsulfanyl)-4H-pyran

C13H22OS2 — CID 173329821

IUPAC2,6-bis(tert-butylsulfanyl)-4H-pyran
SMILESCC(C)(C)SC1=CCC=C(SC(C)(C)C)O1
InChIInChI=1S/C13H22OS2/c1-12(2,3)15-10-8-7-9-11(14-10)16-13(4,5)6/h8-9H,7H2,1-6H3
InChIKeyXFZRSIWSFTWXKY-UHFFFAOYSA-N
MW258.45 g/mol
LogP5.15
Rot. Bonds2

About 2,6-bis(tert-butylsulfanyl)-4H-pyran

2,6-bis(tert-butylsulfanyl)-4H-pyran (PubChem CID 173329821) has the molecular formula C13H22OS2 and a molecular weight of 258.45 g/mol. Its IUPAC name is 2,6-bis(tert-butylsulfanyl)-4H-pyran.

Molecular Properties

Compound Name2,6-bis(tert-butylsulfanyl)-4H-pyran
PubChem CID173329821
Molecular FormulaC13H22OS2
Molecular Weight258.45 g/mol
Exact Mass258.11
IUPAC Name2,6-bis(tert-butylsulfanyl)-4H-pyran
SMILESCC(C)(C)SC1=CCC=C(SC(C)(C)C)O1
InChIInChI=1S/C13H22OS2/c1-12(2,3)15-10-8-7-9-11(14-10)16-13(4,5)6/h8-9H,7H2,1-6H3
InChIKeyXFZRSIWSFTWXKY-UHFFFAOYSA-N
XLogP5.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.45
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(tert-butylsulfanyl)-4H-pyran?
The IUPAC name of 2,6-bis(tert-butylsulfanyl)-4H-pyran (CID 173329821) is 2,6-bis(tert-butylsulfanyl)-4H-pyran.
What is the SMILES notation for 2,6-bis(tert-butylsulfanyl)-4H-pyran?
The canonical SMILES for 2,6-bis(tert-butylsulfanyl)-4H-pyran is CC(C)(C)SC1=CCC=C(SC(C)(C)C)O1.
What is the InChIKey of 2,6-bis(tert-butylsulfanyl)-4H-pyran?
The InChIKey is XFZRSIWSFTWXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS2/c1-12(2,3)15-10-8-7-9-11(14-10)16-13(4,5)6/h8-9H,7H2,1-6H3.
What are the key properties of 2,6-bis(tert-butylsulfanyl)-4H-pyran?
2,6-bis(tert-butylsulfanyl)-4H-pyran has a molecular weight of 258.45 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(tert-butylsulfanyl)-4H-pyran is sourced from PubChem (CID 173329821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).