ethyl 4-(3,4-dimethylphenyl)sulfanyl-3-oxobutanoate

C14H18O3S — CID 60644018

IUPACethyl 4-(3,4-dimethylphenyl)sulfanyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1ccc(C)c(C)c1
InChIInChI=1S/C14H18O3S/c1-4-17-14(16)8-12(15)9-18-13-6-5-10(2)11(3)7-13/h5-7H,4,8-9H2,1-3H3
InChIKeyRTWLSBWZONMGES-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.92
Rot. Bonds6

About ethyl 4-(3,4-dimethylphenyl)sulfanyl-3-oxobutanoate

ethyl 4-(3,4-dimethylphenyl)sulfanyl-3-oxobutanoate (PubChem CID 60644018) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is ethyl 4-(3,4-dimethylphenyl)sulfanyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(3,4-dimethylphenyl)sulfanyl-3-oxobutanoate
PubChem CID60644018
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Nameethyl 4-(3,4-dimethylphenyl)sulfanyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1ccc(C)c(C)c1
InChIInChI=1S/C14H18O3S/c1-4-17-14(16)8-12(15)9-18-13-6-5-10(2)11(3)7-13/h5-7H,4,8-9H2,1-3H3
InChIKeyRTWLSBWZONMGES-UHFFFAOYSA-N
XLogP2.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-oxo-4-(4-propan-2-ylphenyl)sulfanylbutanoate
CID 60743529
(2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylacetate
CID 2486788
ethyl 4-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-3-oxobutanoate
CID 28697785
ethyl 4-[3-(butanoylamino)phenyl]sulfanyl-3-oxobutanoate
CID 19318471
N-(butylcarbamoyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 8787700
ethyl 1-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperidine-4-carboxylate
CID 51072373
ethyl 4-[[2-(4-amino-3-methylphenyl)sulfanylacetyl]amino]butanoate
CID 79126751
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352537
hydrazinyl 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 66337335
2-(3,4-dimethylphenyl)sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 7456554
ethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 36553918
ethyl 2-(3,4-dimethylphenyl)sulfanylbutanoate
CID 60730667

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dimethylphenyl)sulfanyl-3-oxobutanoate?
The IUPAC name of ethyl 4-(3,4-dimethylphenyl)sulfanyl-3-oxobutanoate (CID 60644018) is ethyl 4-(3,4-dimethylphenyl)sulfanyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(3,4-dimethylphenyl)sulfanyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-(3,4-dimethylphenyl)sulfanyl-3-oxobutanoate is CCOC(=O)CC(=O)CSc1ccc(C)c(C)c1.
What is the InChIKey of ethyl 4-(3,4-dimethylphenyl)sulfanyl-3-oxobutanoate?
The InChIKey is RTWLSBWZONMGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-4-17-14(16)8-12(15)9-18-13-6-5-10(2)11(3)7-13/h5-7H,4,8-9H2,1-3H3.
What are the key properties of ethyl 4-(3,4-dimethylphenyl)sulfanyl-3-oxobutanoate?
ethyl 4-(3,4-dimethylphenyl)sulfanyl-3-oxobutanoate has a molecular weight of 266.36 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dimethylphenyl)sulfanyl-3-oxobutanoate is sourced from PubChem (CID 60644018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).