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

C11H16O4S — CID 87302879

IUPACethyl 8-sulfanyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
SMILESCCOC(=O)C1=C(S)CCC2(C1)OCCO2
InChIInChI=1S/C11H16O4S/c1-2-13-10(12)8-7-11(4-3-9(8)16)14-5-6-15-11/h16H,2-7H2,1H3
InChIKeyPYUWFXMEEAINCM-UHFFFAOYSA-N
MW244.31 g/mol
LogP1.66
Rot. Bonds2

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

ethyl 8-sulfanyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate (PubChem CID 87302879) has the molecular formula C11H16O4S and a molecular weight of 244.31 g/mol. Its IUPAC name is ethyl 8-sulfanyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl 8-sulfanyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
PubChem CID87302879
Molecular FormulaC11H16O4S
Molecular Weight244.31 g/mol
Exact Mass244.08
IUPAC Nameethyl 8-sulfanyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
SMILESCCOC(=O)C1=C(S)CCC2(C1)OCCO2
InChIInChI=1S/C11H16O4S/c1-2-13-10(12)8-7-11(4-3-9(8)16)14-5-6-15-11/h16H,2-7H2,1H3
InChIKeyPYUWFXMEEAINCM-UHFFFAOYSA-N
XLogP1.66
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

diethyl 2,7-dimethyl-1,6-dioxaspiro[4.4]nona-2,7-diene-3,8-dicarboxylate
CID 15175272
ethyl 5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate
CID 22026123
methyl 8-hydroxy-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 54688327
methyl 8-alumanyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 154548849
ethyl 1'-cyclohexylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-3'-carboxylate
CID 59836328
diethyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 13042860
ethyl 2'-[(4-methylphenyl)sulfonylamino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylate
CID 155815697
ethyl 8-methyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate
CID 171935283
ethyl 8-ethoxy-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 129073640
ethyl 8-oxo-1-oxaspiro[4.5]decane-7-carboxylate;ethyl 7-(trifluoromethylsulfonyloxy)-1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylate
CID 160878373
ethyl 1,2-dioxaspiro[4.5]dec-7-ene-8-carboxylate
CID 141171955
ethyl 2-aminocyclopropene-1-carboxylate
CID 54193100

Frequently Asked Questions

What is the IUPAC name of ethyl 8-sulfanyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate?
The IUPAC name of ethyl 8-sulfanyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate (CID 87302879) is ethyl 8-sulfanyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate.
What is the SMILES notation for ethyl 8-sulfanyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate?
The canonical SMILES for ethyl 8-sulfanyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate is CCOC(=O)C1=C(S)CCC2(C1)OCCO2.
What is the InChIKey of ethyl 8-sulfanyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate?
The InChIKey is PYUWFXMEEAINCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S/c1-2-13-10(12)8-7-11(4-3-9(8)16)14-5-6-15-11/h16H,2-7H2,1H3.
What are the key properties of ethyl 8-sulfanyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate?
ethyl 8-sulfanyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate has a molecular weight of 244.31 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-sulfanyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate is sourced from PubChem (CID 87302879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).