ethyl 4-(4-chlorophenyl)sulfanyl-3-oxobutanoate

C12H13ClO3S — CID 15050275

IUPACethyl 4-(4-chlorophenyl)sulfanyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO3S/c1-2-16-12(15)7-10(14)8-17-11-5-3-9(13)4-6-11/h3-6H,2,7-8H2,1H3
InChIKeyUQVAKTXTPOEIBA-UHFFFAOYSA-N
MW272.75 g/mol
LogP2.95
Rot. Bonds6

About ethyl 4-(4-chlorophenyl)sulfanyl-3-oxobutanoate

ethyl 4-(4-chlorophenyl)sulfanyl-3-oxobutanoate (PubChem CID 15050275) has the molecular formula C12H13ClO3S and a molecular weight of 272.75 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)sulfanyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)sulfanyl-3-oxobutanoate
PubChem CID15050275
Molecular FormulaC12H13ClO3S
Molecular Weight272.75 g/mol
Exact Mass272.03
IUPAC Nameethyl 4-(4-chlorophenyl)sulfanyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO3S/c1-2-16-12(15)7-10(14)8-17-11-5-3-9(13)4-6-11/h3-6H,2,7-8H2,1H3
InChIKeyUQVAKTXTPOEIBA-UHFFFAOYSA-N
XLogP2.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-(4-chlorophenyl)sulfanyl-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)sulfanyl-3-oxobutanoate?
The IUPAC name of ethyl 4-(4-chlorophenyl)sulfanyl-3-oxobutanoate (CID 15050275) is ethyl 4-(4-chlorophenyl)sulfanyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)sulfanyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)sulfanyl-3-oxobutanoate is CCOC(=O)CC(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)sulfanyl-3-oxobutanoate?
The InChIKey is UQVAKTXTPOEIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3S/c1-2-16-12(15)7-10(14)8-17-11-5-3-9(13)4-6-11/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 4-(4-chlorophenyl)sulfanyl-3-oxobutanoate?
ethyl 4-(4-chlorophenyl)sulfanyl-3-oxobutanoate has a molecular weight of 272.75 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)sulfanyl-3-oxobutanoate is sourced from PubChem (CID 15050275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).