ethyl 3,4-dimethyl-6-propan-2-yl-2,5-dihydrothiopyran-6-carboxylate

C13H22O2S — CID 10538145

IUPACethyl 3,4-dimethyl-6-propan-2-yl-2,5-dihydrothiopyran-6-carboxylate
SMILESCCOC(=O)C1(C(C)C)CC(C)=C(C)CS1
InChIInChI=1S/C13H22O2S/c1-6-15-12(14)13(9(2)3)7-10(4)11(5)8-16-13/h9H,6-8H2,1-5H3
InChIKeyLKTTXCLCORGPHN-UHFFFAOYSA-N
MW242.38 g/mol
LogP3.42
Rot. Bonds3

About ethyl 3,4-dimethyl-6-propan-2-yl-2,5-dihydrothiopyran-6-carboxylate

ethyl 3,4-dimethyl-6-propan-2-yl-2,5-dihydrothiopyran-6-carboxylate (PubChem CID 10538145) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is ethyl 3,4-dimethyl-6-propan-2-yl-2,5-dihydrothiopyran-6-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-dimethyl-6-propan-2-yl-2,5-dihydrothiopyran-6-carboxylate
PubChem CID10538145
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Nameethyl 3,4-dimethyl-6-propan-2-yl-2,5-dihydrothiopyran-6-carboxylate
SMILESCCOC(=O)C1(C(C)C)CC(C)=C(C)CS1
InChIInChI=1S/C13H22O2S/c1-6-15-12(14)13(9(2)3)7-10(4)11(5)8-16-13/h9H,6-8H2,1-5H3
InChIKeyLKTTXCLCORGPHN-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 53.42
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

diethyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2,2-dicarboxylate
CID 12429712
Ethyl 6-acetyl-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylate
CID 21727681
Ethyl 2-(2,4,5-trimethyl-3,6-dihydrothiopyran-2-yl)acetate
CID 24977815
methyl (1R,5S)-5-pentylsulfanylcyclohex-3-ene-1-carboxylate
CID 11010140
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
ethyl (6S)-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 102048248
methyl (3S)-4,5-dimethyl-2-propan-2-yl-2,3-dihydrothiophene-3-carboxylate
CID 134932526
methyl 2-[(3R)-2,2,4,5-tetramethyl-3H-thiophen-3-yl]acetate
CID 134932527
Ethyl 2,3,4-trimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 134988955
ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 162417086
methyl (1S,6R)-6-ethylsulfanylcarbonylcyclohex-3-ene-1-carboxylate
CID 176425905

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dimethyl-6-propan-2-yl-2,5-dihydrothiopyran-6-carboxylate?
The IUPAC name of ethyl 3,4-dimethyl-6-propan-2-yl-2,5-dihydrothiopyran-6-carboxylate (CID 10538145) is ethyl 3,4-dimethyl-6-propan-2-yl-2,5-dihydrothiopyran-6-carboxylate.
What is the SMILES notation for ethyl 3,4-dimethyl-6-propan-2-yl-2,5-dihydrothiopyran-6-carboxylate?
The canonical SMILES for ethyl 3,4-dimethyl-6-propan-2-yl-2,5-dihydrothiopyran-6-carboxylate is CCOC(=O)C1(C(C)C)CC(C)=C(C)CS1.
What is the InChIKey of ethyl 3,4-dimethyl-6-propan-2-yl-2,5-dihydrothiopyran-6-carboxylate?
The InChIKey is LKTTXCLCORGPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2S/c1-6-15-12(14)13(9(2)3)7-10(4)11(5)8-16-13/h9H,6-8H2,1-5H3.
What are the key properties of ethyl 3,4-dimethyl-6-propan-2-yl-2,5-dihydrothiopyran-6-carboxylate?
ethyl 3,4-dimethyl-6-propan-2-yl-2,5-dihydrothiopyran-6-carboxylate has a molecular weight of 242.38 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dimethyl-6-propan-2-yl-2,5-dihydrothiopyran-6-carboxylate is sourced from PubChem (CID 10538145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).