ethyl 8-acetylsulfanyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate

C13H18O5S — CID 86634461

IUPACethyl 8-acetylsulfanyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
SMILESCCOC(=O)C1=C(SC(C)=O)CCC2(C1)OCCO2
InChIInChI=1S/C13H18O5S/c1-3-16-12(15)10-8-13(17-6-7-18-13)5-4-11(10)19-9(2)14/h3-8H2,1-2H3
InChIKeyWYMFPTWKBNSMPL-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.01
Rot. Bonds3

About ethyl 8-acetylsulfanyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate

ethyl 8-acetylsulfanyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate (PubChem CID 86634461) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is ethyl 8-acetylsulfanyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl 8-acetylsulfanyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
PubChem CID86634461
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Nameethyl 8-acetylsulfanyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
SMILESCCOC(=O)C1=C(SC(C)=O)CCC2(C1)OCCO2
InChIInChI=1S/C13H18O5S/c1-3-16-12(15)10-8-13(17-6-7-18-13)5-4-11(10)19-9(2)14/h3-8H2,1-2H3
InChIKeyWYMFPTWKBNSMPL-UHFFFAOYSA-N
XLogP2.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-acetylsulfanyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate?
The IUPAC name of ethyl 8-acetylsulfanyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate (CID 86634461) is ethyl 8-acetylsulfanyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate.
What is the SMILES notation for ethyl 8-acetylsulfanyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate?
The canonical SMILES for ethyl 8-acetylsulfanyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate is CCOC(=O)C1=C(SC(C)=O)CCC2(C1)OCCO2.
What is the InChIKey of ethyl 8-acetylsulfanyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate?
The InChIKey is WYMFPTWKBNSMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-3-16-12(15)10-8-13(17-6-7-18-13)5-4-11(10)19-9(2)14/h3-8H2,1-2H3.
What are the key properties of ethyl 8-acetylsulfanyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate?
ethyl 8-acetylsulfanyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate has a molecular weight of 286.35 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-acetylsulfanyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate is sourced from PubChem (CID 86634461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).