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

C13H22O2S3 — CID 19849027

IUPACethyl 2-[3-(sulfanylmethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate
SMILESCCOC(=O)CC1CCCC2(C1)SCC(CS)S2
InChIInChI=1S/C13H22O2S3/c1-2-15-12(14)6-10-4-3-5-13(7-10)17-9-11(8-16)18-13/h10-11,16H,2-9H2,1H3
InChIKeyCHDJOMRWZQCLQI-UHFFFAOYSA-N
MW306.52 g/mol
LogP3.60
Rot. Bonds4

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

ethyl 2-[3-(sulfanylmethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate (PubChem CID 19849027) has the molecular formula C13H22O2S3 and a molecular weight of 306.52 g/mol. Its IUPAC name is ethyl 2-[3-(sulfanylmethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(sulfanylmethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate
PubChem CID19849027
Molecular FormulaC13H22O2S3
Molecular Weight306.52 g/mol
Exact Mass306.08
IUPAC Nameethyl 2-[3-(sulfanylmethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate
SMILESCCOC(=O)CC1CCCC2(C1)SCC(CS)S2
InChIInChI=1S/C13H22O2S3/c1-2-15-12(14)6-10-4-3-5-13(7-10)17-9-11(8-16)18-13/h10-11,16H,2-9H2,1H3
InChIKeyCHDJOMRWZQCLQI-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.52
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S)-2-(1,3-dithiolan-2-ylmethyl)cyclohexyl]methyl acetate
CID 10912731
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
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
Ethyl 2-(chloromethyl)-1,4-dithiaspiro[4.5]decane-7-acetate
CID 19849015
Ethyl 2-[(acetylthio)methyl]-1,4-dithiaspiro[4.5]decane-7-acetate
CID 19849016
Ethyl 2-[3-(sulfanylmethyl)-1-oxa-4-thiaspiro[4.5]decan-7-yl]acetate
CID 19849024
Ethyl 2-(mercaptomethyl)-1,4-dithiaspiro[4.4]nonane-7-acetate
CID 19849025
Ethyl 2-[(acetylthio)methyl]-1,4-dithiaspiro[4.4]nonane-7-acetate
CID 19849041
Ethyl 2-(hydroxymethyl)-1,4-dithiaspiro[4.5]decane-7-acetate
CID 19849046

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(sulfanylmethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate?
The IUPAC name of ethyl 2-[3-(sulfanylmethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate (CID 19849027) is ethyl 2-[3-(sulfanylmethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(sulfanylmethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate?
The canonical SMILES for ethyl 2-[3-(sulfanylmethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate is CCOC(=O)CC1CCCC2(C1)SCC(CS)S2.
What is the InChIKey of ethyl 2-[3-(sulfanylmethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate?
The InChIKey is CHDJOMRWZQCLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2S3/c1-2-15-12(14)6-10-4-3-5-13(7-10)17-9-11(8-16)18-13/h10-11,16H,2-9H2,1H3.
What are the key properties of ethyl 2-[3-(sulfanylmethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate?
ethyl 2-[3-(sulfanylmethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate has a molecular weight of 306.52 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(sulfanylmethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate is sourced from PubChem (CID 19849027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).