ethyl 2-[3-(hydroxymethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate

C12H20O3S2 — CID 88629983

IUPACethyl 2-[3-(hydroxymethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate
SMILESCCOC(=O)CC1CCC2(C1)SCC(CO)S2
InChIInChI=1S/C12H20O3S2/c1-2-15-11(14)5-9-3-4-12(6-9)16-8-10(7-13)17-12/h9-10,13H,2-8H2,1H3
InChIKeyPPBANRZWLPEDDE-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.28
Rot. Bonds4

About ethyl 2-[3-(hydroxymethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate

ethyl 2-[3-(hydroxymethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate (PubChem CID 88629983) has the molecular formula C12H20O3S2 and a molecular weight of 276.42 g/mol. Its IUPAC name is ethyl 2-[3-(hydroxymethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(hydroxymethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate
PubChem CID88629983
Molecular FormulaC12H20O3S2
Molecular Weight276.42 g/mol
Exact Mass276.09
IUPAC Nameethyl 2-[3-(hydroxymethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate
SMILESCCOC(=O)CC1CCC2(C1)SCC(CO)S2
InChIInChI=1S/C12H20O3S2/c1-2-15-11(14)5-9-3-4-12(6-9)16-8-10(7-13)17-12/h9-10,13H,2-8H2,1H3
InChIKeyPPBANRZWLPEDDE-UHFFFAOYSA-N
XLogP2.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(hydroxymethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate?
The IUPAC name of ethyl 2-[3-(hydroxymethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate (CID 88629983) is ethyl 2-[3-(hydroxymethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(hydroxymethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate?
The canonical SMILES for ethyl 2-[3-(hydroxymethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate is CCOC(=O)CC1CCC2(C1)SCC(CO)S2.
What is the InChIKey of ethyl 2-[3-(hydroxymethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate?
The InChIKey is PPBANRZWLPEDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S2/c1-2-15-11(14)5-9-3-4-12(6-9)16-8-10(7-13)17-12/h9-10,13H,2-8H2,1H3.
What are the key properties of ethyl 2-[3-(hydroxymethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate?
ethyl 2-[3-(hydroxymethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate has a molecular weight of 276.42 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(hydroxymethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate is sourced from PubChem (CID 88629983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).