ethyl 4-[2-(benzenesulfonyl)ethylsulfanyl]butanoate

C14H20O4S2 — CID 101023034

IUPACethyl 4-[2-(benzenesulfonyl)ethylsulfanyl]butanoate
SMILESCCOC(=O)CCCSCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20O4S2/c1-2-18-14(15)9-6-10-19-11-12-20(16,17)13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3
InChIKeyODFKGSDNGGDQTK-UHFFFAOYSA-N
MW316.44 g/mol
LogP2.54
Rot. Bonds9

About ethyl 4-[2-(benzenesulfonyl)ethylsulfanyl]butanoate

ethyl 4-[2-(benzenesulfonyl)ethylsulfanyl]butanoate (PubChem CID 101023034) has the molecular formula C14H20O4S2 and a molecular weight of 316.44 g/mol. Its IUPAC name is ethyl 4-[2-(benzenesulfonyl)ethylsulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-(benzenesulfonyl)ethylsulfanyl]butanoate
PubChem CID101023034
Molecular FormulaC14H20O4S2
Molecular Weight316.44 g/mol
Exact Mass316.08
IUPAC Nameethyl 4-[2-(benzenesulfonyl)ethylsulfanyl]butanoate
SMILESCCOC(=O)CCCSCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20O4S2/c1-2-18-14(15)9-6-10-19-11-12-20(16,17)13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3
InChIKeyODFKGSDNGGDQTK-UHFFFAOYSA-N
XLogP2.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-(benzenesulfonyl)ethylsulfanyl]butanoate 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

3-[2-(benzenesulfonyl)ethylsulfanyl]propyl-diethoxy-methylsilane
CID 90224582
ethyl 2-[2-(3-cyanophenyl)sulfonylethylsulfanyl]acetate
CID 115563389
ethyl 5-(phenylsulfamoyl)pentanoate
CID 20780460
ethyl 5-oxo-5-phenylsulfanylpentanoate
CID 15064894
ethyl 4-(2-ethylphenyl)sulfanylbutanoate
CID 86276482
ethyl 4-[2-(4-bromophenyl)sulfonylethylamino]butanoate
CID 60661355
2-(2-methylpropylsulfanyl)ethylsulfonylbenzene
CID 13394546
ethyl 4-(2-fluorophenyl)sulfanylbutanoate
CID 78846357
ethyl 5-[2-[2-[2-(4-ethoxy-4-oxobutyl)sulfanylethoxy]ethoxy]ethylsulfanyl]pentanoate
CID 118267091
ethyl 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoate
CID 43174233
ethyl 4-pyridin-2-ylsulfanylbutanoate
CID 66684876
ethyl 3-[4-(2-methylpropanoyl)phenyl]sulfonylpropanoate
CID 94779855

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(benzenesulfonyl)ethylsulfanyl]butanoate?
The IUPAC name of ethyl 4-[2-(benzenesulfonyl)ethylsulfanyl]butanoate (CID 101023034) is ethyl 4-[2-(benzenesulfonyl)ethylsulfanyl]butanoate.
What is the SMILES notation for ethyl 4-[2-(benzenesulfonyl)ethylsulfanyl]butanoate?
The canonical SMILES for ethyl 4-[2-(benzenesulfonyl)ethylsulfanyl]butanoate is CCOC(=O)CCCSCCS(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 4-[2-(benzenesulfonyl)ethylsulfanyl]butanoate?
The InChIKey is ODFKGSDNGGDQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S2/c1-2-18-14(15)9-6-10-19-11-12-20(16,17)13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3.
What are the key properties of ethyl 4-[2-(benzenesulfonyl)ethylsulfanyl]butanoate?
ethyl 4-[2-(benzenesulfonyl)ethylsulfanyl]butanoate has a molecular weight of 316.44 g/mol, XLogP of 2.54, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(benzenesulfonyl)ethylsulfanyl]butanoate is sourced from PubChem (CID 101023034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).