ethyl (2R)-2-(2-acetylsulfanylethyl)pentanoate

C11H20O3S — CID 90429902

IUPACethyl (2R)-2-(2-acetylsulfanylethyl)pentanoate
SMILESCCCC(CCSC(C)=O)C(=O)OCC
InChIInChI=1S/C11H20O3S/c1-4-6-10(11(13)14-5-2)7-8-15-9(3)12/h10H,4-8H2,1-3H3
InChIKeySKBNAECFYCZVEY-UHFFFAOYSA-N
MW232.34 g/mol
LogP2.64
Rot. Bonds7

About ethyl (2R)-2-(2-acetylsulfanylethyl)pentanoate

ethyl (2R)-2-(2-acetylsulfanylethyl)pentanoate (PubChem CID 90429902) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is ethyl (2R)-2-(2-acetylsulfanylethyl)pentanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(2-acetylsulfanylethyl)pentanoate
PubChem CID90429902
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Nameethyl (2R)-2-(2-acetylsulfanylethyl)pentanoate
SMILESCCCC(CCSC(C)=O)C(=O)OCC
InChIInChI=1S/C11H20O3S/c1-4-6-10(11(13)14-5-2)7-8-15-9(3)12/h10H,4-8H2,1-3H3
InChIKeySKBNAECFYCZVEY-UHFFFAOYSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2R)-2-(2-acetylsulfanylethyl)pentanoate with MolForge

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

Launch Full Analysis

Related Compounds

Propanoic acid, 3,3'-thiobis-, 1,1'-bis(2-ethylhexyl) ester
CID 112063
2-Ethylhexyl [(oxan-2-yl)sulfanyl]acetate
CID 21049669
3-Methylsulfanylpropyl 4-ethyloctanoate
CID 91575014
Ethyl 6-(propylthio)hexanoate
CID 64294098
2-Methylpropyl 2-(6-fluorohexylsulfanyl)-4-methylpentanoate
CID 87339689
Propyl 2-(5-fluoropentylsulfanyl)-3-methylbutanoate
CID 87339694
Ethyl 2-(6,6-difluorohexylsulfanyl)-4-methylpentanoate
CID 87339695
Propan-2-yl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate
CID 87339701
Ethyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate
CID 87339705
2-Methylpropyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate
CID 87339712
Ethyl 2-(5-fluoroheptylsulfanyl)-4-methylpentanoate
CID 87339783
2-Methylpropyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
CID 87339806

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(2-acetylsulfanylethyl)pentanoate?
The IUPAC name of ethyl (2R)-2-(2-acetylsulfanylethyl)pentanoate (CID 90429902) is ethyl (2R)-2-(2-acetylsulfanylethyl)pentanoate.
What is the SMILES notation for ethyl (2R)-2-(2-acetylsulfanylethyl)pentanoate?
The canonical SMILES for ethyl (2R)-2-(2-acetylsulfanylethyl)pentanoate is CCCC(CCSC(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-(2-acetylsulfanylethyl)pentanoate?
The InChIKey is SKBNAECFYCZVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-4-6-10(11(13)14-5-2)7-8-15-9(3)12/h10H,4-8H2,1-3H3.
What are the key properties of ethyl (2R)-2-(2-acetylsulfanylethyl)pentanoate?
ethyl (2R)-2-(2-acetylsulfanylethyl)pentanoate has a molecular weight of 232.34 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(2-acetylsulfanylethyl)pentanoate is sourced from PubChem (CID 90429902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).