2,6-diethylpyran-4-thione

C9H12OS — CID 88674674

IUPAC2,6-diethylpyran-4-thione
SMILESCCc1cc(=S)cc(CC)o1
InChIInChI=1S/C9H12OS/c1-3-7-5-9(11)6-8(4-2)10-7/h5-6H,3-4H2,1-2H3
InChIKeyQFIQLJFMEQDKJN-UHFFFAOYSA-N
MW168.26 g/mol
LogP3.13
Rot. Bonds2

About 2,6-diethylpyran-4-thione

2,6-diethylpyran-4-thione (PubChem CID 88674674) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 2,6-diethylpyran-4-thione.

Molecular Properties

Compound Name2,6-diethylpyran-4-thione
PubChem CID88674674
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name2,6-diethylpyran-4-thione
SMILESCCc1cc(=S)cc(CC)o1
InChIInChI=1S/C9H12OS/c1-3-7-5-9(11)6-8(4-2)10-7/h5-6H,3-4H2,1-2H3
InChIKeyQFIQLJFMEQDKJN-UHFFFAOYSA-N
XLogP3.13
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-Dimethyl-4H-pyran-4-thione
CID 96456
Methylbutenyl thioacetate
CID 129775956
5-methyl-dihydrofuran-2(3H)-thione
CID 58977216
5-ethyl-dihydrofuran-2(3H)-thione
CID 91750114
2,6-Ditert-butylpyran-4-thione
CID 18671203
2,6-dimethyl-4H-pyran;ethane
CID 143762964
2-ethyl-6-methyl-4H-pyran
CID 143389336
(Z)-3-(1-methylsulfanylethenoxy)pent-2-ene
CID 168190463

Frequently Asked Questions

What is the IUPAC name of 2,6-diethylpyran-4-thione?
The IUPAC name of 2,6-diethylpyran-4-thione (CID 88674674) is 2,6-diethylpyran-4-thione.
What is the SMILES notation for 2,6-diethylpyran-4-thione?
The canonical SMILES for 2,6-diethylpyran-4-thione is CCc1cc(=S)cc(CC)o1.
What is the InChIKey of 2,6-diethylpyran-4-thione?
The InChIKey is QFIQLJFMEQDKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-3-7-5-9(11)6-8(4-2)10-7/h5-6H,3-4H2,1-2H3.
What are the key properties of 2,6-diethylpyran-4-thione?
2,6-diethylpyran-4-thione has a molecular weight of 168.26 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diethylpyran-4-thione is sourced from PubChem (CID 88674674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).