ethyl 3-oxo-3-(3-sulfanylidenecyclohexa-1,5-dien-1-yl)propanoate

C11H12O3S — CID 87671900

IUPACethyl 3-oxo-3-(3-sulfanylidenecyclohexa-1,5-dien-1-yl)propanoate
SMILESCCOC(=O)CC(=O)C1=CC(=S)CC=C1
InChIInChI=1S/C11H12O3S/c1-2-14-11(13)7-10(12)8-4-3-5-9(15)6-8/h3-4,6H,2,5,7H2,1H3
InChIKeyVWMJFWUOOOPYOC-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.76
Rot. Bonds4

About ethyl 3-oxo-3-(3-sulfanylidenecyclohexa-1,5-dien-1-yl)propanoate

ethyl 3-oxo-3-(3-sulfanylidenecyclohexa-1,5-dien-1-yl)propanoate (PubChem CID 87671900) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is ethyl 3-oxo-3-(3-sulfanylidenecyclohexa-1,5-dien-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-(3-sulfanylidenecyclohexa-1,5-dien-1-yl)propanoate
PubChem CID87671900
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Nameethyl 3-oxo-3-(3-sulfanylidenecyclohexa-1,5-dien-1-yl)propanoate
SMILESCCOC(=O)CC(=O)C1=CC(=S)CC=C1
InChIInChI=1S/C11H12O3S/c1-2-14-11(13)7-10(12)8-4-3-5-9(15)6-8/h3-4,6H,2,5,7H2,1H3
InChIKeyVWMJFWUOOOPYOC-UHFFFAOYSA-N
XLogP1.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 3-[(3-sulfanylidenecyclohexa-1,5-dien-1-yl)amino]-1H-pyrazole-5-carboxylate
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CID 6332799
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ethyl 3-oxobutanoate;propan-2-ol
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potassium;diethyl propanedioate;sulfanide
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butane;diethyl propanedioate
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ethyl 3-oxo-3-[6-(3H-pyridin-4-ylidene)cyclohexa-1,3-dien-1-yl]propanoate
CID 56614252
ethyl 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate
CID 91173262
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-(3-sulfanylidenecyclohexa-1,5-dien-1-yl)propanoate?
The IUPAC name of ethyl 3-oxo-3-(3-sulfanylidenecyclohexa-1,5-dien-1-yl)propanoate (CID 87671900) is ethyl 3-oxo-3-(3-sulfanylidenecyclohexa-1,5-dien-1-yl)propanoate.
What is the SMILES notation for ethyl 3-oxo-3-(3-sulfanylidenecyclohexa-1,5-dien-1-yl)propanoate?
The canonical SMILES for ethyl 3-oxo-3-(3-sulfanylidenecyclohexa-1,5-dien-1-yl)propanoate is CCOC(=O)CC(=O)C1=CC(=S)CC=C1.
What is the InChIKey of ethyl 3-oxo-3-(3-sulfanylidenecyclohexa-1,5-dien-1-yl)propanoate?
The InChIKey is VWMJFWUOOOPYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-2-14-11(13)7-10(12)8-4-3-5-9(15)6-8/h3-4,6H,2,5,7H2,1H3.
What are the key properties of ethyl 3-oxo-3-(3-sulfanylidenecyclohexa-1,5-dien-1-yl)propanoate?
ethyl 3-oxo-3-(3-sulfanylidenecyclohexa-1,5-dien-1-yl)propanoate has a molecular weight of 224.28 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-(3-sulfanylidenecyclohexa-1,5-dien-1-yl)propanoate is sourced from PubChem (CID 87671900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).