ethyl 2-(2-cyclobutylsulfanylphenyl)-2-oxoacetate

C14H16O3S — CID 117415561

IUPACethyl 2-(2-cyclobutylsulfanylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccccc1SC1CCC1
InChIInChI=1S/C14H16O3S/c1-2-17-14(16)13(15)11-8-3-4-9-12(11)18-10-6-5-7-10/h3-4,8-10H,2,5-7H2,1H3
InChIKeyAOQYMVPZEXOGPQ-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.08
Rot. Bonds5

About ethyl 2-(2-cyclobutylsulfanylphenyl)-2-oxoacetate

ethyl 2-(2-cyclobutylsulfanylphenyl)-2-oxoacetate (PubChem CID 117415561) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is ethyl 2-(2-cyclobutylsulfanylphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(2-cyclobutylsulfanylphenyl)-2-oxoacetate
PubChem CID117415561
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Nameethyl 2-(2-cyclobutylsulfanylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccccc1SC1CCC1
InChIInChI=1S/C14H16O3S/c1-2-17-14(16)13(15)11-8-3-4-9-12(11)18-10-6-5-7-10/h3-4,8-10H,2,5-7H2,1H3
InChIKeyAOQYMVPZEXOGPQ-UHFFFAOYSA-N
XLogP3.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-3-cyclopentylsulfanylbenzoate
CID 113333459
ethyl 2-(3-chloro-4-cyclopentylsulfanylphenyl)-2-oxoacetate
CID 67191294
2-(3-methylcyclohexyl)sulfanylbenzoic acid
CID 62721517
1-[2-(3-methylcyclohexyl)sulfanylphenyl]ethanone
CID 62721722
ethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-2-oxoacetate
CID 59570898
ethyl 2-[2-(difluoromethyl)phenyl]-2-oxoacetate
CID 91658528
1-(2-cyclobutylsulfanylphenyl)propan-2-one
CID 84686139
3-amino-1-(2-cyclopropylsulfanylphenyl)propan-1-one
CID 117316970
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-oxoacetate
CID 117378467
ethyl 2-[2-(aminomethyl)phenyl]-2-oxoacetate
CID 174607647
ethyl 2-[2-(1-methoxycyclopropyl)phenyl]-2-oxoacetate
CID 117108890
methyl 2-amino-3-cyclopentylsulfanylbenzoate
CID 115547626

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyclobutylsulfanylphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(2-cyclobutylsulfanylphenyl)-2-oxoacetate (CID 117415561) is ethyl 2-(2-cyclobutylsulfanylphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(2-cyclobutylsulfanylphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(2-cyclobutylsulfanylphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1ccccc1SC1CCC1.
What is the InChIKey of ethyl 2-(2-cyclobutylsulfanylphenyl)-2-oxoacetate?
The InChIKey is AOQYMVPZEXOGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S/c1-2-17-14(16)13(15)11-8-3-4-9-12(11)18-10-6-5-7-10/h3-4,8-10H,2,5-7H2,1H3.
What are the key properties of ethyl 2-(2-cyclobutylsulfanylphenyl)-2-oxoacetate?
ethyl 2-(2-cyclobutylsulfanylphenyl)-2-oxoacetate has a molecular weight of 264.35 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cyclobutylsulfanylphenyl)-2-oxoacetate is sourced from PubChem (CID 117415561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).