ethyl 2-(6,10-dithiaspiro[4.5]decan-4-yl)acetate

C12H20O2S2 — CID 14908354

IUPACethyl 2-(6,10-dithiaspiro[4.5]decan-4-yl)acetate
SMILESCCOC(=O)CC1CCCC12SCCCS2
InChIInChI=1S/C12H20O2S2/c1-2-14-11(13)9-10-5-3-6-12(10)15-7-4-8-16-12/h10H,2-9H2,1H3
InChIKeyCJBCXUIDELPVFX-UHFFFAOYSA-N
MW260.42 g/mol
LogP3.31
Rot. Bonds3

About ethyl 2-(6,10-dithiaspiro[4.5]decan-4-yl)acetate

ethyl 2-(6,10-dithiaspiro[4.5]decan-4-yl)acetate (PubChem CID 14908354) has the molecular formula C12H20O2S2 and a molecular weight of 260.42 g/mol. Its IUPAC name is ethyl 2-(6,10-dithiaspiro[4.5]decan-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6,10-dithiaspiro[4.5]decan-4-yl)acetate
PubChem CID14908354
Molecular FormulaC12H20O2S2
Molecular Weight260.42 g/mol
Exact Mass260.09
IUPAC Nameethyl 2-(6,10-dithiaspiro[4.5]decan-4-yl)acetate
SMILESCCOC(=O)CC1CCCC12SCCCS2
InChIInChI=1S/C12H20O2S2/c1-2-14-11(13)9-10-5-3-6-12(10)15-7-4-8-16-12/h10H,2-9H2,1H3
InChIKeyCJBCXUIDELPVFX-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(1S,2R)-2-ethoxycarbothioylsulfanylcyclopentyl]-2-fluoroacetate
CID 11616326
Ethyl 1,4-dithiaspiro[4.5]decane-8-carboxylate
CID 10562396
Ethyl 2-[(acetylthio)methyl]-1,4-dithiaspiro[4.5]decane-7-acetate
CID 19849016
Ethyl 2-(mercaptomethyl)-1,4-dithiaspiro[4.4]nonane-7-acetate
CID 19849025
Ethyl 2-[3-(sulfanylmethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate
CID 19849027
Ethyl 2-[(acetylthio)methyl]-1,4-dithiaspiro[4.4]nonane-7-acetate
CID 19849041
Ethyl 3-(4-thianyl)propionate
CID 20143673
4-Ethyl-2-(oxan-2-ylsulfanyl)octanoic acid
CID 21943792
2-(Carbethoxyhexyl)-3-propylthio-cyclopentanone
CID 54393918

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6,10-dithiaspiro[4.5]decan-4-yl)acetate?
The IUPAC name of ethyl 2-(6,10-dithiaspiro[4.5]decan-4-yl)acetate (CID 14908354) is ethyl 2-(6,10-dithiaspiro[4.5]decan-4-yl)acetate.
What is the SMILES notation for ethyl 2-(6,10-dithiaspiro[4.5]decan-4-yl)acetate?
The canonical SMILES for ethyl 2-(6,10-dithiaspiro[4.5]decan-4-yl)acetate is CCOC(=O)CC1CCCC12SCCCS2.
What is the InChIKey of ethyl 2-(6,10-dithiaspiro[4.5]decan-4-yl)acetate?
The InChIKey is CJBCXUIDELPVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S2/c1-2-14-11(13)9-10-5-3-6-12(10)15-7-4-8-16-12/h10H,2-9H2,1H3.
What are the key properties of ethyl 2-(6,10-dithiaspiro[4.5]decan-4-yl)acetate?
ethyl 2-(6,10-dithiaspiro[4.5]decan-4-yl)acetate has a molecular weight of 260.42 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6,10-dithiaspiro[4.5]decan-4-yl)acetate is sourced from PubChem (CID 14908354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).