2'-methylspiro[1-azabicyclo[2.2.2]octane-3,5'-thiolane]-3'-one

C11H17NOS — CID 14852058

IUPAC2'-methylspiro[1-azabicyclo[2.2.2]octane-3,5'-thiolane]-3'-one
SMILESCC1SC2(CC1=O)CN1CCC2CC1
InChIInChI=1S/C11H17NOS/c1-8-10(13)6-11(14-8)7-12-4-2-9(11)3-5-12/h8-9H,2-7H2,1H3
InChIKeyKLCGQBXBUCTGLX-UHFFFAOYSA-N
MW211.33 g/mol
LogP1.55
Rot. Bonds

About 2'-methylspiro[1-azabicyclo[2.2.2]octane-3,5'-thiolane]-3'-one

2'-methylspiro[1-azabicyclo[2.2.2]octane-3,5'-thiolane]-3'-one (PubChem CID 14852058) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is 2'-methylspiro[1-azabicyclo[2.2.2]octane-3,5'-thiolane]-3'-one.

Molecular Properties

Compound Name2'-methylspiro[1-azabicyclo[2.2.2]octane-3,5'-thiolane]-3'-one
PubChem CID14852058
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name2'-methylspiro[1-azabicyclo[2.2.2]octane-3,5'-thiolane]-3'-one
SMILESCC1SC2(CC1=O)CN1CCC2CC1
InChIInChI=1S/C11H17NOS/c1-8-10(13)6-11(14-8)7-12-4-2-9(11)3-5-12/h8-9H,2-7H2,1H3
InChIKeyKLCGQBXBUCTGLX-UHFFFAOYSA-N
XLogP1.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,5S)-5-methylspiro[1,3-thiazolidine-2,3'-1-azabicyclo[2.2.2]octane]-4-one
CID 767011
2,5,5-trimethylthiolan-3-one
CID 58288946
3-(dimethylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 43803215
2-methyl-2,4-ditritiospiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane]
CID 88622566
(2'S,3R,4R)-2'-ethylspiro[1-azabicyclo[2.2.1]heptane-3,5'-oxolane]-3'-one
CID 100924172
(2R,5R)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];(2S,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];dihydrochloride
CID 76965955
(3R)-3'-[(4-methylpiperidin-1-yl)methyl]spiro[1-azabicyclo[2.2.2]octane-3,5'-imidazolidine]-2',4'-dione
CID 95568702
1-azabicyclo[2.2.2]octan-3-one;hydron
CID 131859903
(2S,3R,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] 3-oxide
CID 91810606
1-azabicyclo[2.2.2]octan-3-one;dimethyl-methylidene-oxo-λ6-sulfane;iodo-trimethyl-oxo-λ6-sulfane;spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane]
CID 157430772
3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 20568205
(5R)-3-(4-methylthiophen-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 11427027

Frequently Asked Questions

What is the IUPAC name of 2'-methylspiro[1-azabicyclo[2.2.2]octane-3,5'-thiolane]-3'-one?
The IUPAC name of 2'-methylspiro[1-azabicyclo[2.2.2]octane-3,5'-thiolane]-3'-one (CID 14852058) is 2'-methylspiro[1-azabicyclo[2.2.2]octane-3,5'-thiolane]-3'-one.
What is the SMILES notation for 2'-methylspiro[1-azabicyclo[2.2.2]octane-3,5'-thiolane]-3'-one?
The canonical SMILES for 2'-methylspiro[1-azabicyclo[2.2.2]octane-3,5'-thiolane]-3'-one is CC1SC2(CC1=O)CN1CCC2CC1.
What is the InChIKey of 2'-methylspiro[1-azabicyclo[2.2.2]octane-3,5'-thiolane]-3'-one?
The InChIKey is KLCGQBXBUCTGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c1-8-10(13)6-11(14-8)7-12-4-2-9(11)3-5-12/h8-9H,2-7H2,1H3.
What are the key properties of 2'-methylspiro[1-azabicyclo[2.2.2]octane-3,5'-thiolane]-3'-one?
2'-methylspiro[1-azabicyclo[2.2.2]octane-3,5'-thiolane]-3'-one has a molecular weight of 211.33 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-methylspiro[1-azabicyclo[2.2.2]octane-3,5'-thiolane]-3'-one is sourced from PubChem (CID 14852058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).