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

C11H16O3S5 — CID 59341543

IUPACS-[[3-(acetylsulfanylmethyl)-6-oxa-1,4,9-trithiaspiro[4.4]nonan-7-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CSC2(O1)SCC(CSC(C)=O)S2
InChIInChI=1S/C11H16O3S5/c1-7(12)15-3-9-4-17-11(14-9)18-6-10(19-11)5-16-8(2)13/h9-10H,3-6H2,1-2H3
InChIKeyLGDWKVKHABZPBP-UHFFFAOYSA-N
MW356.58 g/mol
LogP3.14
Rot. Bonds4

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

S-[[3-(acetylsulfanylmethyl)-6-oxa-1,4,9-trithiaspiro[4.4]nonan-7-yl]methyl] ethanethioate (PubChem CID 59341543) has the molecular formula C11H16O3S5 and a molecular weight of 356.58 g/mol. Its IUPAC name is S-[[3-(acetylsulfanylmethyl)-6-oxa-1,4,9-trithiaspiro[4.4]nonan-7-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[3-(acetylsulfanylmethyl)-6-oxa-1,4,9-trithiaspiro[4.4]nonan-7-yl]methyl] ethanethioate
PubChem CID59341543
Molecular FormulaC11H16O3S5
Molecular Weight356.58 g/mol
Exact Mass355.97
IUPAC NameS-[[3-(acetylsulfanylmethyl)-6-oxa-1,4,9-trithiaspiro[4.4]nonan-7-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CSC2(O1)SCC(CSC(C)=O)S2
InChIInChI=1S/C11H16O3S5/c1-7(12)15-3-9-4-17-11(14-9)18-6-10(19-11)5-16-8(2)13/h9-10H,3-6H2,1-2H3
InChIKeyLGDWKVKHABZPBP-UHFFFAOYSA-N
XLogP3.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.58
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

S-(6-oxa-1,4,9-trithiaspiro[4.4]nonan-7-ylmethyl) ethanethioate
CID 59341531
S-[[7-(sulfanylmethyl)-6-oxa-1,4,9-trithiaspiro[4.4]nonan-3-yl]methyl] ethanethioate
CID 135075771
3-Methoxy-4-[(4-methoxythiolan-3-yl)disulfanyl]thiolane
CID 20587253
S-(2-propan-2-yloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate
CID 58779952
5-Ethyl-1,3-oxathiolane-2-thione
CID 161943564
2-[2-[1-(1,3-Dithiolan-2-yl)butan-2-yloxy]butyl]-1,3-dithiolane
CID 175002711
S-[[(7S)-6-oxa-1,4,9-trithiaspiro[4.4]nonan-7-yl]methyl] ethanethioate
CID 11858996
1,3-Bis(1,3-oxathiolan-3-ium-3-yl)propan-2-one
CID 22448288

Frequently Asked Questions

What is the IUPAC name of S-[[3-(acetylsulfanylmethyl)-6-oxa-1,4,9-trithiaspiro[4.4]nonan-7-yl]methyl] ethanethioate?
The IUPAC name of S-[[3-(acetylsulfanylmethyl)-6-oxa-1,4,9-trithiaspiro[4.4]nonan-7-yl]methyl] ethanethioate (CID 59341543) is S-[[3-(acetylsulfanylmethyl)-6-oxa-1,4,9-trithiaspiro[4.4]nonan-7-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[3-(acetylsulfanylmethyl)-6-oxa-1,4,9-trithiaspiro[4.4]nonan-7-yl]methyl] ethanethioate?
The canonical SMILES for S-[[3-(acetylsulfanylmethyl)-6-oxa-1,4,9-trithiaspiro[4.4]nonan-7-yl]methyl] ethanethioate is CC(=O)SCC1CSC2(O1)SCC(CSC(C)=O)S2.
What is the InChIKey of S-[[3-(acetylsulfanylmethyl)-6-oxa-1,4,9-trithiaspiro[4.4]nonan-7-yl]methyl] ethanethioate?
The InChIKey is LGDWKVKHABZPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S5/c1-7(12)15-3-9-4-17-11(14-9)18-6-10(19-11)5-16-8(2)13/h9-10H,3-6H2,1-2H3.
What are the key properties of S-[[3-(acetylsulfanylmethyl)-6-oxa-1,4,9-trithiaspiro[4.4]nonan-7-yl]methyl] ethanethioate?
S-[[3-(acetylsulfanylmethyl)-6-oxa-1,4,9-trithiaspiro[4.4]nonan-7-yl]methyl] ethanethioate has a molecular weight of 356.58 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[3-(acetylsulfanylmethyl)-6-oxa-1,4,9-trithiaspiro[4.4]nonan-7-yl]methyl] ethanethioate is sourced from PubChem (CID 59341543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).