2-ethylsulfanylethyl 2-oxopropanoate

C7H12O3S — CID 20705846

IUPAC2-ethylsulfanylethyl 2-oxopropanoate
SMILESCCSCCOC(=O)C(C)=O
InChIInChI=1S/C7H12O3S/c1-3-11-5-4-10-7(9)6(2)8/h3-5H2,1-2H3
InChIKeySXMAVNXSBKIHMH-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.87
Rot. Bonds5

About 2-ethylsulfanylethyl 2-oxopropanoate

2-ethylsulfanylethyl 2-oxopropanoate (PubChem CID 20705846) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 2-ethylsulfanylethyl 2-oxopropanoate.

Molecular Properties

Compound Name2-ethylsulfanylethyl 2-oxopropanoate
PubChem CID20705846
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name2-ethylsulfanylethyl 2-oxopropanoate
SMILESCCSCCOC(=O)C(C)=O
InChIInChI=1S/C7H12O3S/c1-3-11-5-4-10-7(9)6(2)8/h3-5H2,1-2H3
InChIKeySXMAVNXSBKIHMH-UHFFFAOYSA-N
XLogP0.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-ethylsulfanylethyl 2-oxopropanoate 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

S-Methyl 2-(acetyloxy)propanethioate
CID 57509249
Methylthio 2-(propionyloxy) propionate
CID 20831779
Ethyl mercaptopyruvate
CID 542740
ethyl (2R)-2-acetylsulfanylpropanoate
CID 11008457
1-Sulfanylethyl 2-oxopropanoate
CID 56639044
Propanoic acid, 2-(ethylthio)-, ethyl ester
CID 554558
Mercaptoethanol mercaptopyruvate
CID 129716660
Methyl 3-[bromo(dimethyl)-lambda4-sulfanyl]-2-oxopropanoate
CID 134928721
Ethyl 3-[bromo(dimethyl)-lambda4-sulfanyl]-2-oxopropanoate
CID 134994902
3,6-Dimethyl-1,4-oxathiane-2,5-dione
CID 171383555
6-Methyl-1,4-oxathiane-2,5-dione
CID 171383826
3-Methyl-1,4-oxathiane-2,5-dione
CID 171383827

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl 2-oxopropanoate?
The IUPAC name of 2-ethylsulfanylethyl 2-oxopropanoate (CID 20705846) is 2-ethylsulfanylethyl 2-oxopropanoate.
What is the SMILES notation for 2-ethylsulfanylethyl 2-oxopropanoate?
The canonical SMILES for 2-ethylsulfanylethyl 2-oxopropanoate is CCSCCOC(=O)C(C)=O.
What is the InChIKey of 2-ethylsulfanylethyl 2-oxopropanoate?
The InChIKey is SXMAVNXSBKIHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-3-11-5-4-10-7(9)6(2)8/h3-5H2,1-2H3.
What are the key properties of 2-ethylsulfanylethyl 2-oxopropanoate?
2-ethylsulfanylethyl 2-oxopropanoate has a molecular weight of 176.24 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylethyl 2-oxopropanoate is sourced from PubChem (CID 20705846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).