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

C11H18O3S — CID 11401975

IUPACethyl 2-ethoxy-5-methyl-3,4-dihydro-2H-thiopyran-6-carboxylate
SMILESCCOC(=O)C1=C(C)CCC(OCC)S1
InChIInChI=1S/C11H18O3S/c1-4-13-9-7-6-8(3)10(15-9)11(12)14-5-2/h9H,4-7H2,1-3H3
InChIKeyZRWXZBLLSHOAGS-UHFFFAOYSA-N
MW230.33 g/mol
LogP2.71
Rot. Bonds4

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

ethyl 2-ethoxy-5-methyl-3,4-dihydro-2H-thiopyran-6-carboxylate (PubChem CID 11401975) has the molecular formula C11H18O3S and a molecular weight of 230.33 g/mol. Its IUPAC name is ethyl 2-ethoxy-5-methyl-3,4-dihydro-2H-thiopyran-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethoxy-5-methyl-3,4-dihydro-2H-thiopyran-6-carboxylate
PubChem CID11401975
Molecular FormulaC11H18O3S
Molecular Weight230.33 g/mol
Exact Mass230.10
IUPAC Nameethyl 2-ethoxy-5-methyl-3,4-dihydro-2H-thiopyran-6-carboxylate
SMILESCCOC(=O)C1=C(C)CCC(OCC)S1
InChIInChI=1S/C11H18O3S/c1-4-13-9-7-6-8(3)10(15-9)11(12)14-5-2/h9H,4-7H2,1-3H3
InChIKeyZRWXZBLLSHOAGS-UHFFFAOYSA-N
XLogP2.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-5-methyl-3,4-dihydro-2H-thiopyran-6-carboxylate?
The IUPAC name of ethyl 2-ethoxy-5-methyl-3,4-dihydro-2H-thiopyran-6-carboxylate (CID 11401975) is ethyl 2-ethoxy-5-methyl-3,4-dihydro-2H-thiopyran-6-carboxylate.
What is the SMILES notation for ethyl 2-ethoxy-5-methyl-3,4-dihydro-2H-thiopyran-6-carboxylate?
The canonical SMILES for ethyl 2-ethoxy-5-methyl-3,4-dihydro-2H-thiopyran-6-carboxylate is CCOC(=O)C1=C(C)CCC(OCC)S1.
What is the InChIKey of ethyl 2-ethoxy-5-methyl-3,4-dihydro-2H-thiopyran-6-carboxylate?
The InChIKey is ZRWXZBLLSHOAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S/c1-4-13-9-7-6-8(3)10(15-9)11(12)14-5-2/h9H,4-7H2,1-3H3.
What are the key properties of ethyl 2-ethoxy-5-methyl-3,4-dihydro-2H-thiopyran-6-carboxylate?
ethyl 2-ethoxy-5-methyl-3,4-dihydro-2H-thiopyran-6-carboxylate has a molecular weight of 230.33 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-5-methyl-3,4-dihydro-2H-thiopyran-6-carboxylate is sourced from PubChem (CID 11401975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).