ethyl 2,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate

C11H18O2S2 — CID 134988896

IUPACethyl 2,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
SMILESCCOC(=O)C1(SC)CC(C)=CC(C)S1
InChIInChI=1S/C11H18O2S2/c1-5-13-10(12)11(14-4)7-8(2)6-9(3)15-11/h6,9H,5,7H2,1-4H3
InChIKeyDGVOEBUMTXDIKX-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.08
Rot. Bonds3

About ethyl 2,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate

ethyl 2,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate (PubChem CID 134988896) has the molecular formula C11H18O2S2 and a molecular weight of 246.40 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
PubChem CID134988896
Molecular FormulaC11H18O2S2
Molecular Weight246.40 g/mol
Exact Mass246.07
IUPAC Nameethyl 2,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
SMILESCCOC(=O)C1(SC)CC(C)=CC(C)S1
InChIInChI=1S/C11H18O2S2/c1-5-13-10(12)11(14-4)7-8(2)6-9(3)15-11/h6,9H,5,7H2,1-4H3
InChIKeyDGVOEBUMTXDIKX-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
propan-2-yl (5R,6S)-6-ethylsulfanyl-3-methyl-5-(2-oxoethyl)-2,5-dihydrothiopyran-6-carboxylate
CID 71659512
Ethyl 5-hex-3-en-3-ylsulfanylpentanoate
CID 85439379
ethyl (6S)-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 102048248
Ethyl 2-cyano-4-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 134917570
Ethyl 2-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 134917624
Ethyl 2,3-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 134917788
Ethyl 4-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 134917838

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate (CID 134988896) is ethyl 2,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate is CCOC(=O)C1(SC)CC(C)=CC(C)S1.
What is the InChIKey of ethyl 2,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
The InChIKey is DGVOEBUMTXDIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S2/c1-5-13-10(12)11(14-4)7-8(2)6-9(3)15-11/h6,9H,5,7H2,1-4H3.
What are the key properties of ethyl 2,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
ethyl 2,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate has a molecular weight of 246.40 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate is sourced from PubChem (CID 134988896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).