2,4,5-trimethyl-3,6-dihydro-2H-thiopyran

C8H14S — CID 12792225

IUPAC2,4,5-trimethyl-3,6-dihydro-2H-thiopyran
SMILESCC1=C(C)CC(C)SC1
InChIInChI=1S/C8H14S/c1-6-4-8(3)9-5-7(6)2/h8H,4-5H2,1-3H3
InChIKeyHCKCQFNCXGOEIR-UHFFFAOYSA-N
MW142.27 g/mol
LogP2.85
Rot. Bonds

About 2,4,5-trimethyl-3,6-dihydro-2H-thiopyran

2,4,5-trimethyl-3,6-dihydro-2H-thiopyran (PubChem CID 12792225) has the molecular formula C8H14S and a molecular weight of 142.27 g/mol. Its IUPAC name is 2,4,5-trimethyl-3,6-dihydro-2H-thiopyran.

Molecular Properties

Compound Name2,4,5-trimethyl-3,6-dihydro-2H-thiopyran
PubChem CID12792225
Molecular FormulaC8H14S
Molecular Weight142.27 g/mol
Exact Mass142.08
IUPAC Name2,4,5-trimethyl-3,6-dihydro-2H-thiopyran
SMILESCC1=C(C)CC(C)SC1
InChIInChI=1S/C8H14S/c1-6-4-8(3)9-5-7(6)2/h8H,4-5H2,1-3H3
InChIKeyHCKCQFNCXGOEIR-UHFFFAOYSA-N
XLogP2.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.27
LogP ≤ 52.85
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 2,4,5-trimethyl-3,6-dihydro-2H-thiopyran?
The IUPAC name of 2,4,5-trimethyl-3,6-dihydro-2H-thiopyran (CID 12792225) is 2,4,5-trimethyl-3,6-dihydro-2H-thiopyran.
What is the SMILES notation for 2,4,5-trimethyl-3,6-dihydro-2H-thiopyran?
The canonical SMILES for 2,4,5-trimethyl-3,6-dihydro-2H-thiopyran is CC1=C(C)CC(C)SC1.
What is the InChIKey of 2,4,5-trimethyl-3,6-dihydro-2H-thiopyran?
The InChIKey is HCKCQFNCXGOEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14S/c1-6-4-8(3)9-5-7(6)2/h8H,4-5H2,1-3H3.
What are the key properties of 2,4,5-trimethyl-3,6-dihydro-2H-thiopyran?
2,4,5-trimethyl-3,6-dihydro-2H-thiopyran has a molecular weight of 142.27 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethyl-3,6-dihydro-2H-thiopyran is sourced from PubChem (CID 12792225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).