ethyl 3-[4-(formyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-oxopropanoate

C13H14O5S — CID 123677076

IUPACethyl 3-[4-(formyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-oxopropanoate
SMILESC=S(=O)(C=O)c1ccc(C(=O)CC(=O)OCC)cc1
InChIInChI=1S/C13H14O5S/c1-3-18-13(16)8-12(15)10-4-6-11(7-5-10)19(2,17)9-14/h4-7,9H,2-3,8H2,1H3
InChIKeyOAQHWEPJBPUYJG-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.09
Rot. Bonds6

About ethyl 3-[4-(formyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-oxopropanoate

ethyl 3-[4-(formyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-oxopropanoate (PubChem CID 123677076) has the molecular formula C13H14O5S and a molecular weight of 282.32 g/mol. Its IUPAC name is ethyl 3-[4-(formyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[4-(formyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-oxopropanoate
PubChem CID123677076
Molecular FormulaC13H14O5S
Molecular Weight282.32 g/mol
Exact Mass282.06
IUPAC Nameethyl 3-[4-(formyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-oxopropanoate
SMILESC=S(=O)(C=O)c1ccc(C(=O)CC(=O)OCC)cc1
InChIInChI=1S/C13H14O5S/c1-3-18-13(16)8-12(15)10-4-6-11(7-5-10)19(2,17)9-14/h4-7,9H,2-3,8H2,1H3
InChIKeyOAQHWEPJBPUYJG-UHFFFAOYSA-N
XLogP1.09
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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ethyl 3-(4-methoxyphenyl)-3-oxopropanoate;1-(4-methoxyphenyl)ethanone
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ethyl 3-(4-bromo-3-fluorophenyl)-3-oxopropanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(formyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[4-(formyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-oxopropanoate (CID 123677076) is ethyl 3-[4-(formyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[4-(formyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[4-(formyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-oxopropanoate is C=S(=O)(C=O)c1ccc(C(=O)CC(=O)OCC)cc1.
What is the InChIKey of ethyl 3-[4-(formyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-oxopropanoate?
The InChIKey is OAQHWEPJBPUYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5S/c1-3-18-13(16)8-12(15)10-4-6-11(7-5-10)19(2,17)9-14/h4-7,9H,2-3,8H2,1H3.
What are the key properties of ethyl 3-[4-(formyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-oxopropanoate?
ethyl 3-[4-(formyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-oxopropanoate has a molecular weight of 282.32 g/mol, XLogP of 1.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(formyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-oxopropanoate is sourced from PubChem (CID 123677076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).