ethyl 1-benzyl-1,5-dioxo-3,4-dihydro-2H-thiopyran-6-carboxylate

C15H18O4S — CID 14176850

IUPACethyl 1-benzyl-1,5-dioxo-3,4-dihydro-2H-thiopyran-6-carboxylate
SMILESCCOC(=O)C1=S(=O)(Cc2ccccc2)CCCC1=O
InChIInChI=1S/C15H18O4S/c1-2-19-15(17)14-13(16)9-6-10-20(14,18)11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3
InChIKeyDMSBAXZHDDDEHN-UHFFFAOYSA-N
MW294.37 g/mol
LogP1.57
Rot. Bonds4

About ethyl 1-benzyl-1,5-dioxo-3,4-dihydro-2H-thiopyran-6-carboxylate

ethyl 1-benzyl-1,5-dioxo-3,4-dihydro-2H-thiopyran-6-carboxylate (PubChem CID 14176850) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is ethyl 1-benzyl-1,5-dioxo-3,4-dihydro-2H-thiopyran-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-1,5-dioxo-3,4-dihydro-2H-thiopyran-6-carboxylate
PubChem CID14176850
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Nameethyl 1-benzyl-1,5-dioxo-3,4-dihydro-2H-thiopyran-6-carboxylate
SMILESCCOC(=O)C1=S(=O)(Cc2ccccc2)CCCC1=O
InChIInChI=1S/C15H18O4S/c1-2-19-15(17)14-13(16)9-6-10-20(14,18)11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3
InChIKeyDMSBAXZHDDDEHN-UHFFFAOYSA-N
XLogP1.57
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
Xcqqohpbriupny-uxblzvdnsa-
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CID 129839748
Ethyl 2-acetylsulfanyl-3-phenylpropanoate
CID 11184320
ethyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate
CID 11335894
Methyl 5-benzyl-thio-4-oxocaproate
CID 13296875
Methyl 8-benzylsulfinyloctanoate
CID 14682042
[(1R,2S)-2-benzylsulfanyl-4-oxocyclohexyl] acetate
CID 21573456
Ethyl 6-benzylsulfinyl-2-diazo-3-oxohexanoate
CID 76168917
tert-butyl (1R)-1-benzylsulfanyl-2-oxocyclopentane-1-carboxylate
CID 101585185
trans-3-Acetyl-cis-3-ethoxycarbonyl-1,1-dioxo-4-phenyltetrahydrothiophene
CID 129792185
methyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate
CID 134855482

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-1,5-dioxo-3,4-dihydro-2H-thiopyran-6-carboxylate?
The IUPAC name of ethyl 1-benzyl-1,5-dioxo-3,4-dihydro-2H-thiopyran-6-carboxylate (CID 14176850) is ethyl 1-benzyl-1,5-dioxo-3,4-dihydro-2H-thiopyran-6-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-1,5-dioxo-3,4-dihydro-2H-thiopyran-6-carboxylate?
The canonical SMILES for ethyl 1-benzyl-1,5-dioxo-3,4-dihydro-2H-thiopyran-6-carboxylate is CCOC(=O)C1=S(=O)(Cc2ccccc2)CCCC1=O.
What is the InChIKey of ethyl 1-benzyl-1,5-dioxo-3,4-dihydro-2H-thiopyran-6-carboxylate?
The InChIKey is DMSBAXZHDDDEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4S/c1-2-19-15(17)14-13(16)9-6-10-20(14,18)11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3.
What are the key properties of ethyl 1-benzyl-1,5-dioxo-3,4-dihydro-2H-thiopyran-6-carboxylate?
ethyl 1-benzyl-1,5-dioxo-3,4-dihydro-2H-thiopyran-6-carboxylate has a molecular weight of 294.37 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-1,5-dioxo-3,4-dihydro-2H-thiopyran-6-carboxylate is sourced from PubChem (CID 14176850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).