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

C9H14O2S — CID 11041461

IUPACmethyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate
SMILESCOC(=O)C1CC(C)=C(C)CS1
InChIInChI=1S/C9H14O2S/c1-6-4-8(9(10)11-3)12-5-7(6)2/h8H,4-5H2,1-3H3
InChIKeyLZLVVYNJOCBWKV-UHFFFAOYSA-N
MW186.28 g/mol
LogP2.00
Rot. Bonds1

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

methyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate (PubChem CID 11041461) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is methyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate
PubChem CID11041461
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Namemethyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate
SMILESCOC(=O)C1CC(C)=C(C)CS1
InChIInChI=1S/C9H14O2S/c1-6-4-8(9(10)11-3)12-5-7(6)2/h8H,4-5H2,1-3H3
InChIKeyLZLVVYNJOCBWKV-UHFFFAOYSA-N
XLogP2.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 52.00
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-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 10774479
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
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
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
CID 380707
CID 380707

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate (CID 11041461) is methyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate is COC(=O)C1CC(C)=C(C)CS1.
What is the InChIKey of methyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate?
The InChIKey is LZLVVYNJOCBWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S/c1-6-4-8(9(10)11-3)12-5-7(6)2/h8H,4-5H2,1-3H3.
What are the key properties of methyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate?
methyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate has a molecular weight of 186.28 g/mol, XLogP of 2.00, 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-3,6-dihydro-2H-thiopyran-2-carboxylate is sourced from PubChem (CID 11041461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).