ethyl 2-[3-(sulfanylmethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate

C12H20O2S3 — CID 19849025

IUPACethyl 2-[3-(sulfanylmethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate
SMILESCCOC(=O)CC1CCC2(C1)SCC(CS)S2
InChIInChI=1S/C12H20O2S3/c1-2-14-11(13)5-9-3-4-12(6-9)16-8-10(7-15)17-12/h9-10,15H,2-8H2,1H3
InChIKeyXTTWULQEFHMXON-UHFFFAOYSA-N
MW292.49 g/mol
LogP3.21
Rot. Bonds4

About ethyl 2-[3-(sulfanylmethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate

ethyl 2-[3-(sulfanylmethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate (PubChem CID 19849025) has the molecular formula C12H20O2S3 and a molecular weight of 292.49 g/mol. Its IUPAC name is ethyl 2-[3-(sulfanylmethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(sulfanylmethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate
PubChem CID19849025
Molecular FormulaC12H20O2S3
Molecular Weight292.49 g/mol
Exact Mass292.06
IUPAC Nameethyl 2-[3-(sulfanylmethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate
SMILESCCOC(=O)CC1CCC2(C1)SCC(CS)S2
InChIInChI=1S/C12H20O2S3/c1-2-14-11(13)5-9-3-4-12(6-9)16-8-10(7-15)17-12/h9-10,15H,2-8H2,1H3
InChIKeyXTTWULQEFHMXON-UHFFFAOYSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethyl 2-[3-(sulfanylmethyl)-1,4-dithiaspiro[4.4]nonan-8-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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(sulfanylmethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate?
The IUPAC name of ethyl 2-[3-(sulfanylmethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate (CID 19849025) is ethyl 2-[3-(sulfanylmethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(sulfanylmethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate?
The canonical SMILES for ethyl 2-[3-(sulfanylmethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate is CCOC(=O)CC1CCC2(C1)SCC(CS)S2.
What is the InChIKey of ethyl 2-[3-(sulfanylmethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate?
The InChIKey is XTTWULQEFHMXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S3/c1-2-14-11(13)5-9-3-4-12(6-9)16-8-10(7-15)17-12/h9-10,15H,2-8H2,1H3.
What are the key properties of ethyl 2-[3-(sulfanylmethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate?
ethyl 2-[3-(sulfanylmethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate has a molecular weight of 292.49 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(sulfanylmethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate is sourced from PubChem (CID 19849025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).