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

C9H14O3S — CID 10774479

IUPACmethyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate
SMILESCOC(=O)C1CC(C)=C(C)CS1=O
InChIInChI=1S/C9H14O3S/c1-6-4-8(9(10)12-3)13(11)5-7(6)2/h8H,4-5H2,1-3H3
InChIKeyAXELZSBOUDARGF-UHFFFAOYSA-N
MW202.27 g/mol
LogP1.02
Rot. Bonds1

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

methyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate (PubChem CID 10774479) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is methyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate
PubChem CID10774479
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Namemethyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate
SMILESCOC(=O)C1CC(C)=C(C)CS1=O
InChIInChI=1S/C9H14O3S/c1-6-4-8(9(10)12-3)13(11)5-7(6)2/h8H,4-5H2,1-3H3
InChIKeyAXELZSBOUDARGF-UHFFFAOYSA-N
XLogP1.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 10560687
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
methyl (1S,6R)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate
CID 134988670
Ethyl 2,3,4-trimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 134988955
methyl (1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 134989012
Ethyl 3,4,6-trimethyl-2,5-dihydrothiopyran-6-carboxylate
CID 15082637
Methyl 2-(5-methyl-2,3-dihydrothiophen-4-yl)acetate
CID 123735135
Methyl 2-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)acetate
CID 175596885

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate (CID 10774479) is methyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate is COC(=O)C1CC(C)=C(C)CS1=O.
What is the InChIKey of methyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate?
The InChIKey is AXELZSBOUDARGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c1-6-4-8(9(10)12-3)13(11)5-7(6)2/h8H,4-5H2,1-3H3.
What are the key properties of methyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate?
methyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate has a molecular weight of 202.27 g/mol, XLogP of 1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate is sourced from PubChem (CID 10774479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).