ethyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate

C10H16O3S — CID 10560687

IUPACethyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate
SMILESCCOC(=O)C1CC(C)=C(C)CS1=O
InChIInChI=1S/C10H16O3S/c1-4-13-10(11)9-5-7(2)8(3)6-14(9)12/h9H,4-6H2,1-3H3
InChIKeyINSWDZRJFPQPLX-UHFFFAOYSA-N
MW216.30 g/mol
LogP1.41
Rot. Bonds2

About ethyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate

ethyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate (PubChem CID 10560687) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate
PubChem CID10560687
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Nameethyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate
SMILESCCOC(=O)C1CC(C)=C(C)CS1=O
InChIInChI=1S/C10H16O3S/c1-4-13-10(11)9-5-7(2)8(3)6-14(9)12/h9H,4-6H2,1-3H3
InChIKeyINSWDZRJFPQPLX-UHFFFAOYSA-N
XLogP1.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5-Dimethyl-1-oxo-3,6-dihydro-thiopyran-2,2-dicarboxylic acid diethyl ester
CID 13451207
methyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 10774479
Methyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 11041461
Ethyl 3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 12604260
ethyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 13122693
Methyl 6-(2-methoxy-2-oxoethyl)sulfanyl-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylate
CID 15180554
ethyl (6S)-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 102048248
Ethyl 4-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 134917838
Ethyl 6-diethoxyphosphoryl-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate
CID 134924373
diethyl (1S)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6,6-dicarboxylate
CID 134924475
methyl (1S,6R)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate
CID 134988670
Ethyl 2,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 134988896

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate (CID 10560687) is ethyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate is CCOC(=O)C1CC(C)=C(C)CS1=O.
What is the InChIKey of ethyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate?
The InChIKey is INSWDZRJFPQPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c1-4-13-10(11)9-5-7(2)8(3)6-14(9)12/h9H,4-6H2,1-3H3.
What are the key properties of ethyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate?
ethyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate has a molecular weight of 216.30 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate is sourced from PubChem (CID 10560687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).