ethyl 2-(1,4-dithiaspiro[4.4]nonan-9-yl)acetate

C11H18O2S2 — CID 14908347

IUPACethyl 2-(1,4-dithiaspiro[4.4]nonan-9-yl)acetate
SMILESCCOC(=O)CC1CCCC12SCCS2
InChIInChI=1S/C11H18O2S2/c1-2-13-10(12)8-9-4-3-5-11(9)14-6-7-15-11/h9H,2-8H2,1H3
InChIKeyUTURGNPPSKPQIO-UHFFFAOYSA-N
MW246.40 g/mol
LogP2.92
Rot. Bonds3

About ethyl 2-(1,4-dithiaspiro[4.4]nonan-9-yl)acetate

ethyl 2-(1,4-dithiaspiro[4.4]nonan-9-yl)acetate (PubChem CID 14908347) has the molecular formula C11H18O2S2 and a molecular weight of 246.40 g/mol. Its IUPAC name is ethyl 2-(1,4-dithiaspiro[4.4]nonan-9-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1,4-dithiaspiro[4.4]nonan-9-yl)acetate
PubChem CID14908347
Molecular FormulaC11H18O2S2
Molecular Weight246.40 g/mol
Exact Mass246.07
IUPAC Nameethyl 2-(1,4-dithiaspiro[4.4]nonan-9-yl)acetate
SMILESCCOC(=O)CC1CCCC12SCCS2
InChIInChI=1S/C11H18O2S2/c1-2-13-10(12)8-9-4-3-5-11(9)14-6-7-15-11/h9H,2-8H2,1H3
InChIKeyUTURGNPPSKPQIO-UHFFFAOYSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(1,4-dithiaspiro[4.4]nonan-9-yl)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

1,4-Dithiaspiro[4.5]decane-6-acetic acid, ethyl ester
CID 11253992
Tetrahydro-3-(2-(2-methyl-1,3-dithiolan-2-yl)ethyl)-2H-pyran-2-one
CID 11311178
Ethyl 2-(6,10-dithiaspiro[4.5]decan-4-yl)acetate
CID 14908354
Ethyl 9-methyl-1,4-dithiaspiro[4.4]nonane-9-carboxylate
CID 86212713
Ethyl 5-(2-methyl-1,3-dithiolan-2-yl)pentanoate
CID 134979595
ethyl 2-[(1S,2R)-2-ethoxycarbothioylsulfanylcyclopentyl]-2-fluoroacetate
CID 11616326
Ethyl 1,4-dithiaspiro[4.5]decane-8-carboxylate
CID 10562396
[(1S,2S)-2-(1,3-dithiolan-2-ylmethyl)cyclopentyl]methyl acetate
CID 10956309
Ethyl 2-[(acetylthio)methyl]-1,4-dithiaspiro[4.5]decane-7-acetate
CID 19849016
Ethyl 2-(chloromethyl)-1,4-dithiaspiro[4.4]nonane-7-acetate
CID 19849019
Ethyl 2-(mercaptomethyl)-1,4-dithiaspiro[4.4]nonane-7-acetate
CID 19849025
Ethyl 2-[3-(sulfanylmethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate
CID 19849027

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,4-dithiaspiro[4.4]nonan-9-yl)acetate?
The IUPAC name of ethyl 2-(1,4-dithiaspiro[4.4]nonan-9-yl)acetate (CID 14908347) is ethyl 2-(1,4-dithiaspiro[4.4]nonan-9-yl)acetate.
What is the SMILES notation for ethyl 2-(1,4-dithiaspiro[4.4]nonan-9-yl)acetate?
The canonical SMILES for ethyl 2-(1,4-dithiaspiro[4.4]nonan-9-yl)acetate is CCOC(=O)CC1CCCC12SCCS2.
What is the InChIKey of ethyl 2-(1,4-dithiaspiro[4.4]nonan-9-yl)acetate?
The InChIKey is UTURGNPPSKPQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S2/c1-2-13-10(12)8-9-4-3-5-11(9)14-6-7-15-11/h9H,2-8H2,1H3.
What are the key properties of ethyl 2-(1,4-dithiaspiro[4.4]nonan-9-yl)acetate?
ethyl 2-(1,4-dithiaspiro[4.4]nonan-9-yl)acetate has a molecular weight of 246.40 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,4-dithiaspiro[4.4]nonan-9-yl)acetate is sourced from PubChem (CID 14908347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).