5-acetyl-2,6-dimethyl-2,3-dihydrothiopyran-4-one

C9H12O2S — CID 10583638

IUPAC5-acetyl-2,6-dimethyl-2,3-dihydrothiopyran-4-one
SMILESCC(=O)C1=C(C)SC(C)CC1=O
InChIInChI=1S/C9H12O2S/c1-5-4-8(11)9(6(2)10)7(3)12-5/h5H,4H2,1-3H3
InChIKeyLFEVFDAFSDDIHB-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.94
Rot. Bonds1

About 5-acetyl-2,6-dimethyl-2,3-dihydrothiopyran-4-one

5-acetyl-2,6-dimethyl-2,3-dihydrothiopyran-4-one (PubChem CID 10583638) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is 5-acetyl-2,6-dimethyl-2,3-dihydrothiopyran-4-one.

Molecular Properties

Compound Name5-acetyl-2,6-dimethyl-2,3-dihydrothiopyran-4-one
PubChem CID10583638
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name5-acetyl-2,6-dimethyl-2,3-dihydrothiopyran-4-one
SMILESCC(=O)C1=C(C)SC(C)CC1=O
InChIInChI=1S/C9H12O2S/c1-5-4-8(11)9(6(2)10)7(3)12-5/h5H,4H2,1-3H3
InChIKeyLFEVFDAFSDDIHB-UHFFFAOYSA-N
XLogP1.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2,6-dimethyl-2,3-dihydrothiopyran-4-one?
The IUPAC name of 5-acetyl-2,6-dimethyl-2,3-dihydrothiopyran-4-one (CID 10583638) is 5-acetyl-2,6-dimethyl-2,3-dihydrothiopyran-4-one.
What is the SMILES notation for 5-acetyl-2,6-dimethyl-2,3-dihydrothiopyran-4-one?
The canonical SMILES for 5-acetyl-2,6-dimethyl-2,3-dihydrothiopyran-4-one is CC(=O)C1=C(C)SC(C)CC1=O.
What is the InChIKey of 5-acetyl-2,6-dimethyl-2,3-dihydrothiopyran-4-one?
The InChIKey is LFEVFDAFSDDIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c1-5-4-8(11)9(6(2)10)7(3)12-5/h5H,4H2,1-3H3.
What are the key properties of 5-acetyl-2,6-dimethyl-2,3-dihydrothiopyran-4-one?
5-acetyl-2,6-dimethyl-2,3-dihydrothiopyran-4-one has a molecular weight of 184.26 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2,6-dimethyl-2,3-dihydrothiopyran-4-one is sourced from PubChem (CID 10583638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).