ethyl 4-acetylsulfanylbutanoate

C8H14O3S — CID 54048924

IUPACethyl 4-acetylsulfanylbutanoate
SMILESCCOC(=O)CCCSC(C)=O
InChIInChI=1S/C8H14O3S/c1-3-11-8(10)5-4-6-12-7(2)9/h3-6H2,1-2H3
InChIKeyAKUUBUQNHOTPHG-UHFFFAOYSA-N
MW190.26 g/mol
LogP1.61
Rot. Bonds5

About ethyl 4-acetylsulfanylbutanoate

ethyl 4-acetylsulfanylbutanoate (PubChem CID 54048924) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is ethyl 4-acetylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 4-acetylsulfanylbutanoate
PubChem CID54048924
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Nameethyl 4-acetylsulfanylbutanoate
SMILESCCOC(=O)CCCSC(C)=O
InChIInChI=1S/C8H14O3S/c1-3-11-8(10)5-4-6-12-7(2)9/h3-6H2,1-2H3
InChIKeyAKUUBUQNHOTPHG-UHFFFAOYSA-N
XLogP1.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-acetylsulfanylbutanoate 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 3-(methylthio)propionate
CID 61592
Methionyl butyrate
CID 85520
Methyl 3-(methylthio)butanoate
CID 547907
3-(Methylthio)propyl acetate
CID 85519
Methyl 2-(methylthio)-butyrate
CID 560572
3,3'-Thiobis(methyl propionate)
CID 77781
Methyl 4-(methylthio)butyrate
CID 65425
Ethyl 5-(methylthio)valerate
CID 57509241
Diethyl thiodipropionate
CID 69603
Propanoic acid, 3,3'-thiobis-, 1,1'-dibutyl ester
CID 81460
Ethyl 4-(methylthio)butyrate
CID 5463935
Ethyl 3-(methylthio)butyrate
CID 22213645

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetylsulfanylbutanoate?
The IUPAC name of ethyl 4-acetylsulfanylbutanoate (CID 54048924) is ethyl 4-acetylsulfanylbutanoate.
What is the SMILES notation for ethyl 4-acetylsulfanylbutanoate?
The canonical SMILES for ethyl 4-acetylsulfanylbutanoate is CCOC(=O)CCCSC(C)=O.
What is the InChIKey of ethyl 4-acetylsulfanylbutanoate?
The InChIKey is AKUUBUQNHOTPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-3-11-8(10)5-4-6-12-7(2)9/h3-6H2,1-2H3.
What are the key properties of ethyl 4-acetylsulfanylbutanoate?
ethyl 4-acetylsulfanylbutanoate has a molecular weight of 190.26 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetylsulfanylbutanoate is sourced from PubChem (CID 54048924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).