2,2,6-trimethyl-3H-pyran-4-thione

C8H12OS — CID 10607016

IUPAC2,2,6-trimethyl-3H-pyran-4-thione
SMILESCC1=CC(=S)CC(C)(C)O1
InChIInChI=1S/C8H12OS/c1-6-4-7(10)5-8(2,3)9-6/h4H,5H2,1-3H3
InChIKeyAKFCCTVNKONQLY-UHFFFAOYSA-N
MW156.25 g/mol
LogP2.46
Rot. Bonds

About 2,2,6-trimethyl-3H-pyran-4-thione

2,2,6-trimethyl-3H-pyran-4-thione (PubChem CID 10607016) has the molecular formula C8H12OS and a molecular weight of 156.25 g/mol. Its IUPAC name is 2,2,6-trimethyl-3H-pyran-4-thione.

Molecular Properties

Compound Name2,2,6-trimethyl-3H-pyran-4-thione
PubChem CID10607016
Molecular FormulaC8H12OS
Molecular Weight156.25 g/mol
Exact Mass156.06
IUPAC Name2,2,6-trimethyl-3H-pyran-4-thione
SMILESCC1=CC(=S)CC(C)(C)O1
InChIInChI=1S/C8H12OS/c1-6-4-7(10)5-8(2,3)9-6/h4H,5H2,1-3H3
InChIKeyAKFCCTVNKONQLY-UHFFFAOYSA-N
XLogP2.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,6-trimethyl-3H-pyran-4-thione?
The IUPAC name of 2,2,6-trimethyl-3H-pyran-4-thione (CID 10607016) is 2,2,6-trimethyl-3H-pyran-4-thione.
What is the SMILES notation for 2,2,6-trimethyl-3H-pyran-4-thione?
The canonical SMILES for 2,2,6-trimethyl-3H-pyran-4-thione is CC1=CC(=S)CC(C)(C)O1.
What is the InChIKey of 2,2,6-trimethyl-3H-pyran-4-thione?
The InChIKey is AKFCCTVNKONQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12OS/c1-6-4-7(10)5-8(2,3)9-6/h4H,5H2,1-3H3.
What are the key properties of 2,2,6-trimethyl-3H-pyran-4-thione?
2,2,6-trimethyl-3H-pyran-4-thione has a molecular weight of 156.25 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trimethyl-3H-pyran-4-thione is sourced from PubChem (CID 10607016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).