ethyl 2-[3-(acetylsulfanylmethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate

C15H24O3S3 — CID 19849016

IUPACethyl 2-[3-(acetylsulfanylmethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate
SMILESCCOC(=O)CC1CCCC2(C1)SCC(CSC(C)=O)S2
InChIInChI=1S/C15H24O3S3/c1-3-18-14(17)7-12-5-4-6-15(8-12)20-10-13(21-15)9-19-11(2)16/h12-13H,3-10H2,1-2H3
InChIKeyGLIJHKYRTCVCTL-UHFFFAOYSA-N
MW348.56 g/mol
LogP3.95
Rot. Bonds5

About ethyl 2-[3-(acetylsulfanylmethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate

ethyl 2-[3-(acetylsulfanylmethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate (PubChem CID 19849016) has the molecular formula C15H24O3S3 and a molecular weight of 348.56 g/mol. Its IUPAC name is ethyl 2-[3-(acetylsulfanylmethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(acetylsulfanylmethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate
PubChem CID19849016
Molecular FormulaC15H24O3S3
Molecular Weight348.56 g/mol
Exact Mass348.09
IUPAC Nameethyl 2-[3-(acetylsulfanylmethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate
SMILESCCOC(=O)CC1CCCC2(C1)SCC(CSC(C)=O)S2
InChIInChI=1S/C15H24O3S3/c1-3-18-14(17)7-12-5-4-6-15(8-12)20-10-13(21-15)9-19-11(2)16/h12-13H,3-10H2,1-2H3
InChIKeyGLIJHKYRTCVCTL-UHFFFAOYSA-N
XLogP3.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.56
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-Methylsulfanylpropyl 4-ethyloctanoate
CID 91575014
[(1S,2S)-2-(1,3-dithiolan-2-ylmethyl)cyclohexyl]methyl acetate
CID 10912731
Methyl 1,5-dithiaspiro[5.11]heptadecane-7-carboxylate
CID 380708
1,4-Dithiaspiro[4.5]decane-6-acetic acid, ethyl ester
CID 11253992
Tetrahydro-3-(2-(2-methyl-1,3-dithiolan-2-yl)ethyl)-2H-pyran-2-one
CID 11311178
Ethyl 2-(6,10-dithiaspiro[4.5]decan-4-yl)acetate
CID 14908354
ethyl (4R)-4-[2-[(2R,4S)-5-hydroxy-4-methylpentan-2-yl]-1,3-dithiolan-2-yl]pentanoate
CID 138976193
1,4-Dithiaspiro[4.5]decan-8-one-7,9-diacetic acid, diethyl ester
CID 632283
Ethyl 1,4-dithiaspiro[4.5]decane-8-carboxylate
CID 10562396
S-[[(2S,4R)-4-heptyl-5-oxooxolan-2-yl]methyl] ethanethioate
CID 11022039
Thioacetic acid S-((2R,4R)-4-heptyl-5-oxo-tetrahydrofuran-2-ylmethyl)ester
CID 11254299
(2R,4R)-2-tert-butyl-4-hexyl-4-methyl-1,3-oxathiolan-5-one
CID 11357372

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(acetylsulfanylmethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate?
The IUPAC name of ethyl 2-[3-(acetylsulfanylmethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate (CID 19849016) is ethyl 2-[3-(acetylsulfanylmethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(acetylsulfanylmethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate?
The canonical SMILES for ethyl 2-[3-(acetylsulfanylmethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate is CCOC(=O)CC1CCCC2(C1)SCC(CSC(C)=O)S2.
What is the InChIKey of ethyl 2-[3-(acetylsulfanylmethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate?
The InChIKey is GLIJHKYRTCVCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3S3/c1-3-18-14(17)7-12-5-4-6-15(8-12)20-10-13(21-15)9-19-11(2)16/h12-13H,3-10H2,1-2H3.
What are the key properties of ethyl 2-[3-(acetylsulfanylmethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate?
ethyl 2-[3-(acetylsulfanylmethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate has a molecular weight of 348.56 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(acetylsulfanylmethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate is sourced from PubChem (CID 19849016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).