(2S)-2-ethyl-8-methyl-8-oxido-1-thia-4-aza-8-azoniaspiro[4.5]decan-3-one

C10H18N2O2S — CID 10331442

IUPAC(2S)-2-ethyl-8-methyl-8-oxido-1-thia-4-aza-8-azoniaspiro[4.5]decan-3-one
SMILESCC[C@@H]1SC2(CC[N+](C)([O-])CC2)NC1=O
InChIInChI=1S/C10H18N2O2S/c1-3-8-9(13)11-10(15-8)4-6-12(2,14)7-5-10/h8H,3-7H2,1-2H3,(H,11,13)/t8-,10?,12?/m0/s1
InChIKeyBMWLSGXOOTXVSB-JNHNWMDNSA-N
MW230.33 g/mol
LogP1.06
Rot. Bonds1

About (2S)-2-ethyl-8-methyl-8-oxido-1-thia-4-aza-8-azoniaspiro[4.5]decan-3-one

(2S)-2-ethyl-8-methyl-8-oxido-1-thia-4-aza-8-azoniaspiro[4.5]decan-3-one (PubChem CID 10331442) has the molecular formula C10H18N2O2S and a molecular weight of 230.33 g/mol. Its IUPAC name is (2S)-2-ethyl-8-methyl-8-oxido-1-thia-4-aza-8-azoniaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(2S)-2-ethyl-8-methyl-8-oxido-1-thia-4-aza-8-azoniaspiro[4.5]decan-3-one
PubChem CID10331442
Molecular FormulaC10H18N2O2S
Molecular Weight230.33 g/mol
Exact Mass230.11
IUPAC Name(2S)-2-ethyl-8-methyl-8-oxido-1-thia-4-aza-8-azoniaspiro[4.5]decan-3-one
SMILESCC[C@@H]1SC2(CC[N+](C)([O-])CC2)NC1=O
InChIInChI=1S/C10H18N2O2S/c1-3-8-9(13)11-10(15-8)4-6-12(2,14)7-5-10/h8H,3-7H2,1-2H3,(H,11,13)/t8-,10?,12?/m0/s1
InChIKeyBMWLSGXOOTXVSB-JNHNWMDNSA-N
XLogP1.06
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-8-methyl-8-oxido-1-thia-4-aza-8-azoniaspiro[4.5]decan-3-one?
The IUPAC name of (2S)-2-ethyl-8-methyl-8-oxido-1-thia-4-aza-8-azoniaspiro[4.5]decan-3-one (CID 10331442) is (2S)-2-ethyl-8-methyl-8-oxido-1-thia-4-aza-8-azoniaspiro[4.5]decan-3-one.
What is the SMILES notation for (2S)-2-ethyl-8-methyl-8-oxido-1-thia-4-aza-8-azoniaspiro[4.5]decan-3-one?
The canonical SMILES for (2S)-2-ethyl-8-methyl-8-oxido-1-thia-4-aza-8-azoniaspiro[4.5]decan-3-one is CC[C@@H]1SC2(CC[N+](C)([O-])CC2)NC1=O.
What is the InChIKey of (2S)-2-ethyl-8-methyl-8-oxido-1-thia-4-aza-8-azoniaspiro[4.5]decan-3-one?
The InChIKey is BMWLSGXOOTXVSB-JNHNWMDNSA-N. The full InChI is InChI=1S/C10H18N2O2S/c1-3-8-9(13)11-10(15-8)4-6-12(2,14)7-5-10/h8H,3-7H2,1-2H3,(H,11,13)/t8-,10?,12?/m0/s1.
What are the key properties of (2S)-2-ethyl-8-methyl-8-oxido-1-thia-4-aza-8-azoniaspiro[4.5]decan-3-one?
(2S)-2-ethyl-8-methyl-8-oxido-1-thia-4-aza-8-azoniaspiro[4.5]decan-3-one has a molecular weight of 230.33 g/mol, XLogP of 1.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-8-methyl-8-oxido-1-thia-4-aza-8-azoniaspiro[4.5]decan-3-one is sourced from PubChem (CID 10331442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).