S-[[7-(sulfanylmethyl)-6-oxa-1,4,9-trithiaspiro[4.4]nonan-3-yl]methyl] ethanethioate

C9H14O2S5 — CID 135075771

IUPACS-[[7-(sulfanylmethyl)-6-oxa-1,4,9-trithiaspiro[4.4]nonan-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CSC2(OC(CS)CS2)S1
InChIInChI=1S/C9H14O2S5/c1-6(10)13-4-8-5-15-9(16-8)11-7(2-12)3-14-9/h7-8,12H,2-5H2,1H3
InChIKeyUKCCVFNSKYPJNN-UHFFFAOYSA-N
MW314.54 g/mol
LogP2.79
Rot. Bonds3

About S-[[7-(sulfanylmethyl)-6-oxa-1,4,9-trithiaspiro[4.4]nonan-3-yl]methyl] ethanethioate

S-[[7-(sulfanylmethyl)-6-oxa-1,4,9-trithiaspiro[4.4]nonan-3-yl]methyl] ethanethioate (PubChem CID 135075771) has the molecular formula C9H14O2S5 and a molecular weight of 314.54 g/mol. Its IUPAC name is S-[[7-(sulfanylmethyl)-6-oxa-1,4,9-trithiaspiro[4.4]nonan-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[7-(sulfanylmethyl)-6-oxa-1,4,9-trithiaspiro[4.4]nonan-3-yl]methyl] ethanethioate
PubChem CID135075771
Molecular FormulaC9H14O2S5
Molecular Weight314.54 g/mol
Exact Mass313.96
IUPAC NameS-[[7-(sulfanylmethyl)-6-oxa-1,4,9-trithiaspiro[4.4]nonan-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CSC2(OC(CS)CS2)S1
InChIInChI=1S/C9H14O2S5/c1-6(10)13-4-8-5-15-9(16-8)11-7(2-12)3-14-9/h7-8,12H,2-5H2,1H3
InChIKeyUKCCVFNSKYPJNN-UHFFFAOYSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.54
LogP ≤ 52.79
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-[[7-(sulfanylmethyl)-6-oxa-1,4,9-trithiaspiro[4.4]nonan-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[7-(sulfanylmethyl)-6-oxa-1,4,9-trithiaspiro[4.4]nonan-3-yl]methyl] ethanethioate (CID 135075771) is S-[[7-(sulfanylmethyl)-6-oxa-1,4,9-trithiaspiro[4.4]nonan-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[7-(sulfanylmethyl)-6-oxa-1,4,9-trithiaspiro[4.4]nonan-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[7-(sulfanylmethyl)-6-oxa-1,4,9-trithiaspiro[4.4]nonan-3-yl]methyl] ethanethioate is CC(=O)SCC1CSC2(OC(CS)CS2)S1.
What is the InChIKey of S-[[7-(sulfanylmethyl)-6-oxa-1,4,9-trithiaspiro[4.4]nonan-3-yl]methyl] ethanethioate?
The InChIKey is UKCCVFNSKYPJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S5/c1-6(10)13-4-8-5-15-9(16-8)11-7(2-12)3-14-9/h7-8,12H,2-5H2,1H3.
What are the key properties of S-[[7-(sulfanylmethyl)-6-oxa-1,4,9-trithiaspiro[4.4]nonan-3-yl]methyl] ethanethioate?
S-[[7-(sulfanylmethyl)-6-oxa-1,4,9-trithiaspiro[4.4]nonan-3-yl]methyl] ethanethioate has a molecular weight of 314.54 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[7-(sulfanylmethyl)-6-oxa-1,4,9-trithiaspiro[4.4]nonan-3-yl]methyl] ethanethioate is sourced from PubChem (CID 135075771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).