S-[[8-(sulfanylmethyl)-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl]methyl] ethanethioate

C9H14OS6 — CID 59341508

IUPACS-[[8-(sulfanylmethyl)-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CSC2(SCC(CS)S2)S1
InChIInChI=1S/C9H14OS6/c1-6(10)12-3-8-5-14-9(16-8)13-4-7(2-11)15-9/h7-8,11H,2-5H2,1H3
InChIKeyZZDMQELJBQTUDJ-UHFFFAOYSA-N
MW330.61 g/mol
LogP3.50
Rot. Bonds3

About S-[[8-(sulfanylmethyl)-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl]methyl] ethanethioate

S-[[8-(sulfanylmethyl)-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl]methyl] ethanethioate (PubChem CID 59341508) has the molecular formula C9H14OS6 and a molecular weight of 330.61 g/mol. Its IUPAC name is S-[[8-(sulfanylmethyl)-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[8-(sulfanylmethyl)-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl]methyl] ethanethioate
PubChem CID59341508
Molecular FormulaC9H14OS6
Molecular Weight330.61 g/mol
Exact Mass329.94
IUPAC NameS-[[8-(sulfanylmethyl)-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CSC2(SCC(CS)S2)S1
InChIInChI=1S/C9H14OS6/c1-6(10)12-3-8-5-14-9(16-8)13-4-7(2-11)15-9/h7-8,11H,2-5H2,1H3
InChIKeyZZDMQELJBQTUDJ-UHFFFAOYSA-N
XLogP3.50
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.61
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[[8-(sulfanylmethyl)-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[8-(sulfanylmethyl)-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl]methyl] ethanethioate (CID 59341508) is S-[[8-(sulfanylmethyl)-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[8-(sulfanylmethyl)-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[8-(sulfanylmethyl)-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl]methyl] ethanethioate is CC(=O)SCC1CSC2(SCC(CS)S2)S1.
What is the InChIKey of S-[[8-(sulfanylmethyl)-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl]methyl] ethanethioate?
The InChIKey is ZZDMQELJBQTUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS6/c1-6(10)12-3-8-5-14-9(16-8)13-4-7(2-11)15-9/h7-8,11H,2-5H2,1H3.
What are the key properties of S-[[8-(sulfanylmethyl)-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl]methyl] ethanethioate?
S-[[8-(sulfanylmethyl)-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl]methyl] ethanethioate has a molecular weight of 330.61 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[8-(sulfanylmethyl)-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl]methyl] ethanethioate is sourced from PubChem (CID 59341508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).