2,3-diethyl-8-thia-5-azoniaspiro[4.5]decane

C12H24NS+ — CID 20676427

IUPAC2,3-diethyl-8-thia-5-azoniaspiro[4.5]decane
SMILESCCC1C[N+]2(CCSCC2)CC1CC
InChIInChI=1S/C12H24NS/c1-3-11-9-13(10-12(11)4-2)5-7-14-8-6-13/h11-12H,3-10H2,1-2H3/q+1
InChIKeyUFGNYQIDKRATIR-UHFFFAOYSA-N
MW214.40 g/mol
LogP2.62
Rot. Bonds2

About 2,3-diethyl-8-thia-5-azoniaspiro[4.5]decane

2,3-diethyl-8-thia-5-azoniaspiro[4.5]decane (PubChem CID 20676427) has the molecular formula C12H24NS+ and a molecular weight of 214.40 g/mol. Its IUPAC name is 2,3-diethyl-8-thia-5-azoniaspiro[4.5]decane.

Molecular Properties

Compound Name2,3-diethyl-8-thia-5-azoniaspiro[4.5]decane
PubChem CID20676427
Molecular FormulaC12H24NS+
Molecular Weight214.40 g/mol
Exact Mass214.16
IUPAC Name2,3-diethyl-8-thia-5-azoniaspiro[4.5]decane
SMILESCCC1C[N+]2(CCSCC2)CC1CC
InChIInChI=1S/C12H24NS/c1-3-11-9-13(10-12(11)4-2)5-7-14-8-6-13/h11-12H,3-10H2,1-2H3/q+1
InChIKeyUFGNYQIDKRATIR-UHFFFAOYSA-N
XLogP2.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.40
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-Methylpentyl)thiomorpholine
CID 134994483
10-Ethyl-8-methyl-3-thia-6-azoniaspiro[5.5]undecane
CID 20676440
2,8-Dimethyl-1-thia-8-azaspiro[4.5]decane
CID 58516172
2-(Methylsulfanylmethyl)-1,4-di(propan-2-yl)pyrrolidine
CID 58778635
4-(4-Methylpentyl)thiomorpholine
CID 58958244
4-(5-Methylhexyl)thiomorpholine
CID 59001008
4-(6-Methylheptyl)thiomorpholine
CID 59001011
1-(2-Methylsulfanylethyl)-4-propan-2-ylpiperidine
CID 59762113
1-(2-Ethylsulfanylethyl)-3-methylpiperidine
CID 60061025
1-(2-Ethylsulfanylethyl)-4-methylpiperidine
CID 60061043
3-[(3-Propan-2-ylcyclobutyl)methyl]-1,3-thiazolidine
CID 68067691
(1S,4S)-5-[(3-propan-2-ylcyclobutyl)methyl]-2-thia-5-azabicyclo[2.2.1]heptane
CID 68067991

Frequently Asked Questions

What is the IUPAC name of 2,3-diethyl-8-thia-5-azoniaspiro[4.5]decane?
The IUPAC name of 2,3-diethyl-8-thia-5-azoniaspiro[4.5]decane (CID 20676427) is 2,3-diethyl-8-thia-5-azoniaspiro[4.5]decane.
What is the SMILES notation for 2,3-diethyl-8-thia-5-azoniaspiro[4.5]decane?
The canonical SMILES for 2,3-diethyl-8-thia-5-azoniaspiro[4.5]decane is CCC1C[N+]2(CCSCC2)CC1CC.
What is the InChIKey of 2,3-diethyl-8-thia-5-azoniaspiro[4.5]decane?
The InChIKey is UFGNYQIDKRATIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24NS/c1-3-11-9-13(10-12(11)4-2)5-7-14-8-6-13/h11-12H,3-10H2,1-2H3/q+1.
What are the key properties of 2,3-diethyl-8-thia-5-azoniaspiro[4.5]decane?
2,3-diethyl-8-thia-5-azoniaspiro[4.5]decane has a molecular weight of 214.40 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethyl-8-thia-5-azoniaspiro[4.5]decane is sourced from PubChem (CID 20676427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).