ethyl 5-ethoxy-4-ethoxycarbothioylsulfanylpentanoate

C12H22O4S2 — CID 101068491

IUPACethyl 5-ethoxy-4-ethoxycarbothioylsulfanylpentanoate
SMILESCCOCC(CCC(=O)OCC)SC(=S)OCC
InChIInChI=1S/C12H22O4S2/c1-4-14-9-10(18-12(17)16-6-3)7-8-11(13)15-5-2/h10H,4-9H2,1-3H3
InChIKeyITKKLAJXTMNBPH-UHFFFAOYSA-N
MW294.44 g/mol
LogP2.79
Rot. Bonds9

About ethyl 5-ethoxy-4-ethoxycarbothioylsulfanylpentanoate

ethyl 5-ethoxy-4-ethoxycarbothioylsulfanylpentanoate (PubChem CID 101068491) has the molecular formula C12H22O4S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is ethyl 5-ethoxy-4-ethoxycarbothioylsulfanylpentanoate.

Molecular Properties

Compound Nameethyl 5-ethoxy-4-ethoxycarbothioylsulfanylpentanoate
PubChem CID101068491
Molecular FormulaC12H22O4S2
Molecular Weight294.44 g/mol
Exact Mass294.10
IUPAC Nameethyl 5-ethoxy-4-ethoxycarbothioylsulfanylpentanoate
SMILESCCOCC(CCC(=O)OCC)SC(=S)OCC
InChIInChI=1S/C12H22O4S2/c1-4-14-9-10(18-12(17)16-6-3)7-8-11(13)15-5-2/h10H,4-9H2,1-3H3
InChIKeyITKKLAJXTMNBPH-UHFFFAOYSA-N
XLogP2.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 5-ethoxy-4-ethoxycarbothioylsulfanylpentanoate 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 5-(methylthio)valerate
CID 57509241
Diethyl 5,5'-sulfanediyldipentanoate
CID 264838
Diethyl 2-acetylsulfanylpentanedioate
CID 15485387
3-(Methylthio)propyl pentanoate
CID 57579304
[2,6-Bis(ethoxycarbothioylsulfanyl)-5-oxohexyl] acetate
CID 102080605
4-(Ethoxycarbonyl)butyl 2-(methoxycarbonyl)ethyl sulfide
CID 129808013
Pentanoic acid, 4-[(2-ethoxy-2-oxoethyl)thio]-, ethyl ester
CID 575550
Ethyl 2-[2-(2-ethoxy-2-oxoethyl)-1,3-dithiolan-2-yl]acetate
CID 14451046
Ethyl 6,12-dithiatetradecanoate
CID 15020143
Dibutyl 2,4-bis(sulfanyl)pentanedioate
CID 20088327
Ethyl 3-methylsulfanylpentanoate
CID 57071679
Bis(2-sulfanylpropyl) pentanedioate
CID 57160961

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethoxy-4-ethoxycarbothioylsulfanylpentanoate?
The IUPAC name of ethyl 5-ethoxy-4-ethoxycarbothioylsulfanylpentanoate (CID 101068491) is ethyl 5-ethoxy-4-ethoxycarbothioylsulfanylpentanoate.
What is the SMILES notation for ethyl 5-ethoxy-4-ethoxycarbothioylsulfanylpentanoate?
The canonical SMILES for ethyl 5-ethoxy-4-ethoxycarbothioylsulfanylpentanoate is CCOCC(CCC(=O)OCC)SC(=S)OCC.
What is the InChIKey of ethyl 5-ethoxy-4-ethoxycarbothioylsulfanylpentanoate?
The InChIKey is ITKKLAJXTMNBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S2/c1-4-14-9-10(18-12(17)16-6-3)7-8-11(13)15-5-2/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 5-ethoxy-4-ethoxycarbothioylsulfanylpentanoate?
ethyl 5-ethoxy-4-ethoxycarbothioylsulfanylpentanoate has a molecular weight of 294.44 g/mol, XLogP of 2.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethoxy-4-ethoxycarbothioylsulfanylpentanoate is sourced from PubChem (CID 101068491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).