1-(3,5-dimethyl-3,6-dihydro-2H-thiopyran-2-yl)ethanone

C9H14OS — CID 12604266

IUPAC1-(3,5-dimethyl-3,6-dihydro-2H-thiopyran-2-yl)ethanone
SMILESCC(=O)C1SCC(C)=CC1C
InChIInChI=1S/C9H14OS/c1-6-4-7(2)9(8(3)10)11-5-6/h4,7,9H,5H2,1-3H3
InChIKeyRFHUEJFWHCWPCS-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.27
Rot. Bonds1

About 1-(3,5-dimethyl-3,6-dihydro-2H-thiopyran-2-yl)ethanone

1-(3,5-dimethyl-3,6-dihydro-2H-thiopyran-2-yl)ethanone (PubChem CID 12604266) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is 1-(3,5-dimethyl-3,6-dihydro-2H-thiopyran-2-yl)ethanone.

Molecular Properties

Compound Name1-(3,5-dimethyl-3,6-dihydro-2H-thiopyran-2-yl)ethanone
PubChem CID12604266
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name1-(3,5-dimethyl-3,6-dihydro-2H-thiopyran-2-yl)ethanone
SMILESCC(=O)C1SCC(C)=CC1C
InChIInChI=1S/C9H14OS/c1-6-4-7(2)9(8(3)10)11-5-6/h4,7,9H,5H2,1-3H3
InChIKeyRFHUEJFWHCWPCS-UHFFFAOYSA-N
XLogP2.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(3,5-dimethyl-3,6-dihydro-2H-thiopyran-2-yl)ethanone?
The IUPAC name of 1-(3,5-dimethyl-3,6-dihydro-2H-thiopyran-2-yl)ethanone (CID 12604266) is 1-(3,5-dimethyl-3,6-dihydro-2H-thiopyran-2-yl)ethanone.
What is the SMILES notation for 1-(3,5-dimethyl-3,6-dihydro-2H-thiopyran-2-yl)ethanone?
The canonical SMILES for 1-(3,5-dimethyl-3,6-dihydro-2H-thiopyran-2-yl)ethanone is CC(=O)C1SCC(C)=CC1C.
What is the InChIKey of 1-(3,5-dimethyl-3,6-dihydro-2H-thiopyran-2-yl)ethanone?
The InChIKey is RFHUEJFWHCWPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c1-6-4-7(2)9(8(3)10)11-5-6/h4,7,9H,5H2,1-3H3.
What are the key properties of 1-(3,5-dimethyl-3,6-dihydro-2H-thiopyran-2-yl)ethanone?
1-(3,5-dimethyl-3,6-dihydro-2H-thiopyran-2-yl)ethanone has a molecular weight of 170.28 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-3,6-dihydro-2H-thiopyran-2-yl)ethanone is sourced from PubChem (CID 12604266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).