(2S,3R,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] 3-oxide

C10H17NO2S — CID 91810606

IUPAC(2S,3R,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] 3-oxide
SMILESC[C@H]1O[C@@]2(CN3CCC2CC3)C[S@]1=O
InChIInChI=1S/C10H17NO2S/c1-8-13-10(7-14(8)12)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,10-,14+/m0/s1
InChIKeyCFUGNFXJXCPICM-QEVYDEPDSA-N
MW215.32 g/mol
LogP0.58
Rot. Bonds

About (2S,3R,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] 3-oxide

(2S,3R,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] 3-oxide (PubChem CID 91810606) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is (2S,3R,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] 3-oxide.

Molecular Properties

Compound Name(2S,3R,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] 3-oxide
PubChem CID91810606
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Name(2S,3R,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] 3-oxide
SMILESC[C@H]1O[C@@]2(CN3CCC2CC3)C[S@]1=O
InChIInChI=1S/C10H17NO2S/c1-8-13-10(7-14(8)12)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,10-,14+/m0/s1
InChIKeyCFUGNFXJXCPICM-QEVYDEPDSA-N
XLogP0.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(2R,3S,5S)-2-methyl-1'-oxidospiro[1,3-oxathiolane-5,3'-1-azoniabicyclo[2.2.2]octane] 3-oxide
CID 95162205
2-methyl-2,4-ditritiospiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane]
CID 88622566
(2S,5S)-2-deuterio-2-(trideuteriomethyl)spiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane]
CID 163285388
2-deuterio-2-(trideuteriomethyl)spiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane]
CID 71434172
N-methylspiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-imine
CID 137095060
(2S,4R,4'R)-2-methylspiro[1,3-dioxolane-4,3'-1-azabicyclo[2.2.1]heptane]
CID 10057927
3-(dimethylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 43803215
(2'S,3R,4R)-2'-ethylspiro[1-azabicyclo[2.2.1]heptane-3,5'-oxolane]-3'-one
CID 100924172
(5R)-3-(4-methylthiophen-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 11427027
(5R)-3-(5-propan-2-ylfuran-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 142084309
(3S)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 121320555

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] 3-oxide?
The IUPAC name of (2S,3R,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] 3-oxide (CID 91810606) is (2S,3R,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] 3-oxide.
What is the SMILES notation for (2S,3R,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] 3-oxide?
The canonical SMILES for (2S,3R,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] 3-oxide is C[C@H]1O[C@@]2(CN3CCC2CC3)C[S@]1=O.
What is the InChIKey of (2S,3R,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] 3-oxide?
The InChIKey is CFUGNFXJXCPICM-QEVYDEPDSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-8-13-10(7-14(8)12)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,10-,14+/m0/s1.
What are the key properties of (2S,3R,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] 3-oxide?
(2S,3R,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] 3-oxide has a molecular weight of 215.32 g/mol, XLogP of 0.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] 3-oxide is sourced from PubChem (CID 91810606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).