ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate

C11H20O4S2 — CID 121219812

IUPACethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate
SMILESCCOC(=O)CSCCCSCC(=O)OCC
InChIInChI=1S/C11H20O4S2/c1-3-14-10(12)8-16-6-5-7-17-9-11(13)15-4-2/h3-9H2,1-2H3
InChIKeyLAXMPVCCJALWJQ-UHFFFAOYSA-N
MW280.41 g/mol
LogP1.97
Rot. Bonds10

About ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate

ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate (PubChem CID 121219812) has the molecular formula C11H20O4S2 and a molecular weight of 280.41 g/mol. Its IUPAC name is ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate
PubChem CID121219812
Molecular FormulaC11H20O4S2
Molecular Weight280.41 g/mol
Exact Mass280.08
IUPAC Nameethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate
SMILESCCOC(=O)CSCCCSCC(=O)OCC
InChIInChI=1S/C11H20O4S2/c1-3-14-10(12)8-16-6-5-7-17-9-11(13)15-4-2/h3-9H2,1-2H3
InChIKeyLAXMPVCCJALWJQ-UHFFFAOYSA-N
XLogP1.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate 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-[2-(2-ethoxy-2-oxoethyl)sulfanylethylsulfanyl]acetate
CID 86061361
ethyl 2-(6-fluorohexylsulfanyl)acetate
CID 123471826
ethyl 2-(7-fluoroheptylsulfanyl)acetate
CID 123512588
ethyl 2-(2-hydroxyethylsulfanyl)acetate
CID 11030166
ethyl 2-(3-hydroxy-3-methylbutyl)sulfanylacetate
CID 79176458
ethyl 2-(2-methylsulfonylethylsulfanyl)acetate
CID 60672364
ethyl 2-(2-phosphonooxyethylsulfanyl)acetate
CID 88896715
ethyl 2-[3-(3-aminopyrazol-1-yl)propylsulfanyl]acetate
CID 63311296
ethyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxopentanoate
CID 103485688
ethyl 2-(3-bromo-2-oxopropyl)sulfanylacetate
CID 58875079
[1-amino-2-(2-ethoxy-2-oxoethyl)sulfanylethylidene]azanium chloride
CID 10680078
ethyl 2-bromosulfanylacetate
CID 12575404

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate?
The IUPAC name of ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate (CID 121219812) is ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate is CCOC(=O)CSCCCSCC(=O)OCC.
What is the InChIKey of ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate?
The InChIKey is LAXMPVCCJALWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S2/c1-3-14-10(12)8-16-6-5-7-17-9-11(13)15-4-2/h3-9H2,1-2H3.
What are the key properties of ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate?
ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate has a molecular weight of 280.41 g/mol, XLogP of 1.97, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate is sourced from PubChem (CID 121219812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).