S-(6-oxa-1,4,9-trithiaspiro[4.4]nonan-7-ylmethyl) ethanethioate

C8H12O2S4 — CID 59341531

IUPACS-(6-oxa-1,4,9-trithiaspiro[4.4]nonan-7-ylmethyl) ethanethioate
SMILESCC(=O)SCC1CSC2(O1)SCCS2
InChIInChI=1S/C8H12O2S4/c1-6(9)11-4-7-5-14-8(10-7)12-2-3-13-8/h7H,2-5H2,1H3
InChIKeyAWANOIKJABOSCQ-UHFFFAOYSA-N
MW268.45 g/mol
LogP2.49
Rot. Bonds2

About S-(6-oxa-1,4,9-trithiaspiro[4.4]nonan-7-ylmethyl) ethanethioate

S-(6-oxa-1,4,9-trithiaspiro[4.4]nonan-7-ylmethyl) ethanethioate (PubChem CID 59341531) has the molecular formula C8H12O2S4 and a molecular weight of 268.45 g/mol. Its IUPAC name is S-(6-oxa-1,4,9-trithiaspiro[4.4]nonan-7-ylmethyl) ethanethioate.

Molecular Properties

Compound NameS-(6-oxa-1,4,9-trithiaspiro[4.4]nonan-7-ylmethyl) ethanethioate
PubChem CID59341531
Molecular FormulaC8H12O2S4
Molecular Weight268.45 g/mol
Exact Mass267.97
IUPAC NameS-(6-oxa-1,4,9-trithiaspiro[4.4]nonan-7-ylmethyl) ethanethioate
SMILESCC(=O)SCC1CSC2(O1)SCCS2
InChIInChI=1S/C8H12O2S4/c1-6(9)11-4-7-5-14-8(10-7)12-2-3-13-8/h7H,2-5H2,1H3
InChIKeyAWANOIKJABOSCQ-UHFFFAOYSA-N
XLogP2.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(6-oxa-1,4,9-trithiaspiro[4.4]nonan-7-ylmethyl) ethanethioate?
The IUPAC name of S-(6-oxa-1,4,9-trithiaspiro[4.4]nonan-7-ylmethyl) ethanethioate (CID 59341531) is S-(6-oxa-1,4,9-trithiaspiro[4.4]nonan-7-ylmethyl) ethanethioate.
What is the SMILES notation for S-(6-oxa-1,4,9-trithiaspiro[4.4]nonan-7-ylmethyl) ethanethioate?
The canonical SMILES for S-(6-oxa-1,4,9-trithiaspiro[4.4]nonan-7-ylmethyl) ethanethioate is CC(=O)SCC1CSC2(O1)SCCS2.
What is the InChIKey of S-(6-oxa-1,4,9-trithiaspiro[4.4]nonan-7-ylmethyl) ethanethioate?
The InChIKey is AWANOIKJABOSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S4/c1-6(9)11-4-7-5-14-8(10-7)12-2-3-13-8/h7H,2-5H2,1H3.
What are the key properties of S-(6-oxa-1,4,9-trithiaspiro[4.4]nonan-7-ylmethyl) ethanethioate?
S-(6-oxa-1,4,9-trithiaspiro[4.4]nonan-7-ylmethyl) ethanethioate has a molecular weight of 268.45 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(6-oxa-1,4,9-trithiaspiro[4.4]nonan-7-ylmethyl) ethanethioate is sourced from PubChem (CID 59341531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).