ethyl 2-acetyl-6-ethylsulfanyl-2-methylhexanoate

C13H24O3S — CID 86023825

IUPACethyl 2-acetyl-6-ethylsulfanyl-2-methylhexanoate
SMILESCCOC(=O)C(C)(CCCCSCC)C(C)=O
InChIInChI=1S/C13H24O3S/c1-5-16-12(15)13(4,11(3)14)9-7-8-10-17-6-2/h5-10H2,1-4H3
InChIKeyTUDYBZKFVKQQKP-UHFFFAOYSA-N
MW260.40 g/mol
LogP3.07
Rot. Bonds9

About ethyl 2-acetyl-6-ethylsulfanyl-2-methylhexanoate

ethyl 2-acetyl-6-ethylsulfanyl-2-methylhexanoate (PubChem CID 86023825) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is ethyl 2-acetyl-6-ethylsulfanyl-2-methylhexanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-6-ethylsulfanyl-2-methylhexanoate
PubChem CID86023825
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Nameethyl 2-acetyl-6-ethylsulfanyl-2-methylhexanoate
SMILESCCOC(=O)C(C)(CCCCSCC)C(C)=O
InChIInChI=1S/C13H24O3S/c1-5-16-12(15)13(4,11(3)14)9-7-8-10-17-6-2/h5-10H2,1-4H3
InChIKeyTUDYBZKFVKQQKP-UHFFFAOYSA-N
XLogP3.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-acetyl-6-ethylsulfanyl-2-methylhexanoate 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

Ethyl 2-methyl-3-oxothiane-2-carboxylate
CID 155820031
Methyl 4-oxo-3-(3-oxobutyl)thiolane-3-carboxylate
CID 121215959
Ethyl 4-oxo-5-propan-2-ylthiolane-3-carboxylate
CID 10036263
Ethyl 5,5-dimethyl-3-oxothiolane-2-carboxylate
CID 12716257
Ethyl 4-oxo-2-propylthiolane-3-carboxylate
CID 13442800
Ethyl 4-ethyl-3-oxothiolane-2-carboxylate
CID 18434562
Propyl 4-ethyl-3-oxothiolane-2-carboxylate
CID 18434824
Ethyl 2-acetyl-5-methylsulfanyl-3-oxopentanoate
CID 20070569
2,3,5,6-Tetrahydro-3-carbomethoxy-3-(2-methoxy)ethylthiopyran-4-one
CID 21276494
Ethyl (2-ethylthio2-methylpropionyl)acetate
CID 53934448
Ethyl (2-n-Octadecylthio-2-methylpropionyl)acetate
CID 54014366
Ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxocyclohexane-1-carboxylate
CID 54506284

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-6-ethylsulfanyl-2-methylhexanoate?
The IUPAC name of ethyl 2-acetyl-6-ethylsulfanyl-2-methylhexanoate (CID 86023825) is ethyl 2-acetyl-6-ethylsulfanyl-2-methylhexanoate.
What is the SMILES notation for ethyl 2-acetyl-6-ethylsulfanyl-2-methylhexanoate?
The canonical SMILES for ethyl 2-acetyl-6-ethylsulfanyl-2-methylhexanoate is CCOC(=O)C(C)(CCCCSCC)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-6-ethylsulfanyl-2-methylhexanoate?
The InChIKey is TUDYBZKFVKQQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-5-16-12(15)13(4,11(3)14)9-7-8-10-17-6-2/h5-10H2,1-4H3.
What are the key properties of ethyl 2-acetyl-6-ethylsulfanyl-2-methylhexanoate?
ethyl 2-acetyl-6-ethylsulfanyl-2-methylhexanoate has a molecular weight of 260.40 g/mol, XLogP of 3.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-6-ethylsulfanyl-2-methylhexanoate is sourced from PubChem (CID 86023825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).