ethyl 9-methyl-1,4-dithiaspiro[4.4]nonane-9-carboxylate

C11H18O2S2 — CID 86212713

IUPACethyl 9-methyl-1,4-dithiaspiro[4.4]nonane-9-carboxylate
SMILESCCOC(=O)C1(C)CCCC12SCCS2
InChIInChI=1S/C11H18O2S2/c1-3-13-9(12)10(2)5-4-6-11(10)14-7-8-15-11/h3-8H2,1-2H3
InChIKeySNJFNXSUKBBLAP-UHFFFAOYSA-N
MW246.40 g/mol
LogP2.92
Rot. Bonds2

About ethyl 9-methyl-1,4-dithiaspiro[4.4]nonane-9-carboxylate

ethyl 9-methyl-1,4-dithiaspiro[4.4]nonane-9-carboxylate (PubChem CID 86212713) has the molecular formula C11H18O2S2 and a molecular weight of 246.40 g/mol. Its IUPAC name is ethyl 9-methyl-1,4-dithiaspiro[4.4]nonane-9-carboxylate.

Molecular Properties

Compound Nameethyl 9-methyl-1,4-dithiaspiro[4.4]nonane-9-carboxylate
PubChem CID86212713
Molecular FormulaC11H18O2S2
Molecular Weight246.40 g/mol
Exact Mass246.07
IUPAC Nameethyl 9-methyl-1,4-dithiaspiro[4.4]nonane-9-carboxylate
SMILESCCOC(=O)C1(C)CCCC12SCCS2
InChIInChI=1S/C11H18O2S2/c1-3-13-9(12)10(2)5-4-6-11(10)14-7-8-15-11/h3-8H2,1-2H3
InChIKeySNJFNXSUKBBLAP-UHFFFAOYSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-Sulfanylidene-1,3-dithiolan-4-yl)methyl 2-ethyl-2-methylpentanoate
CID 255420
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-(2-tert-butyl-1,3-dithiolan-2-yl)acetate
CID 20313076
(2R,4R)-2-tert-butyl-4-ethyl-4-propyl-1,3-oxathiolan-5-one
CID 70931510
Methyl 1-(methylthiomethyl)cyclopentanecarboxylate
CID 90043184
Ethyl 2-(2-methylthiolan-2-yl)acetate
CID 141469364
4-[3-(3-Propylsulfanylpropylsulfanyl)propyl]oxolan-2-one
CID 142135517
Ethyl 2-(3-methylbutyl)-1,3-dithiolane-2-carboxylate
CID 152474692
Ethyl 2-methyl-2-(thiolan-2-yl)propanoate
CID 176838280
Ethyl 1-(thiolan-2-yl)cyclopropane-1-carboxylate
CID 176838289
Ethyl 3-(thiolan-3-yl)propanoate
CID 176838321

Frequently Asked Questions

What is the IUPAC name of ethyl 9-methyl-1,4-dithiaspiro[4.4]nonane-9-carboxylate?
The IUPAC name of ethyl 9-methyl-1,4-dithiaspiro[4.4]nonane-9-carboxylate (CID 86212713) is ethyl 9-methyl-1,4-dithiaspiro[4.4]nonane-9-carboxylate.
What is the SMILES notation for ethyl 9-methyl-1,4-dithiaspiro[4.4]nonane-9-carboxylate?
The canonical SMILES for ethyl 9-methyl-1,4-dithiaspiro[4.4]nonane-9-carboxylate is CCOC(=O)C1(C)CCCC12SCCS2.
What is the InChIKey of ethyl 9-methyl-1,4-dithiaspiro[4.4]nonane-9-carboxylate?
The InChIKey is SNJFNXSUKBBLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S2/c1-3-13-9(12)10(2)5-4-6-11(10)14-7-8-15-11/h3-8H2,1-2H3.
What are the key properties of ethyl 9-methyl-1,4-dithiaspiro[4.4]nonane-9-carboxylate?
ethyl 9-methyl-1,4-dithiaspiro[4.4]nonane-9-carboxylate has a molecular weight of 246.40 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-methyl-1,4-dithiaspiro[4.4]nonane-9-carboxylate is sourced from PubChem (CID 86212713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).