[(2S,4S)-2-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-4-yl]methanol

C9H17FNO3S+ — CID 138046100

IUPAC[(2S,4S)-2-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-4-yl]methanol
SMILESO=S1(=O)CC[N+]2(CC1)C[C@@H](F)C[C@H]2CO
InChIInChI=1S/C9H17FNO3S/c10-8-5-9(7-12)11(6-8)1-3-15(13,14)4-2-11/h8-9,12H,1-7H2/q+1/t8-,9-/m0/s1
InChIKeyMAUPOFUIVZQARS-IUCAKERBSA-N
MW238.30 g/mol
LogP-0.67
Rot. Bonds1

About [(2S,4S)-2-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-4-yl]methanol

[(2S,4S)-2-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-4-yl]methanol (PubChem CID 138046100) has the molecular formula C9H17FNO3S+ and a molecular weight of 238.30 g/mol. Its IUPAC name is [(2S,4S)-2-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-4-yl]methanol.

Molecular Properties

Compound Name[(2S,4S)-2-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-4-yl]methanol
PubChem CID138046100
Molecular FormulaC9H17FNO3S+
Molecular Weight238.30 g/mol
Exact Mass238.09
IUPAC Name[(2S,4S)-2-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-4-yl]methanol
SMILESO=S1(=O)CC[N+]2(CC1)C[C@@H](F)C[C@H]2CO
InChIInChI=1S/C9H17FNO3S/c10-8-5-9(7-12)11(6-8)1-3-15(13,14)4-2-11/h8-9,12H,1-7H2/q+1/t8-,9-/m0/s1
InChIKeyMAUPOFUIVZQARS-IUCAKERBSA-N
XLogP-0.67
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 5-0.67
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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Related Compounds

[(2S)-1-(3-fluoropropylsulfonyl)pyrrolidin-2-yl]methanol
CID 75387077
2,2,2-Trifluoro-1-[1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol
CID 86779029
(1R)-2,2,2-trifluoro-1-[(2R)-1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol
CID 99848813
(1R)-2,2,2-trifluoro-1-[(2S)-1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol
CID 99848814
[1-(3-Fluoropropylsulfonyl)pyrrolidin-2-yl]methanol
CID 112406240
(3S,4S)-3-(4-fluoropiperidin-1-yl)-4-hydroxy-1lambda6-thiolane-1,1-dione
CID 126846807
(1S)-2,2,2-trifluoro-1-[(2R)-1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol
CID 129374068
(1S)-2,2,2-trifluoro-1-[(2S)-1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol
CID 129374069
[(2S,4S)-4-fluoro-1-(2-methyl-3-methylsulfonylpropyl)pyrrolidin-2-yl]methanol
CID 136581884
(2-Fluoro-8,8-dioxo-8lambda6-thia-5-azoniaspiro[4.5]decan-4-yl)methanol
CID 138007971
5-(1,1-Dioxo-1,4-thiazinan-4-yl)pentan-1-ol
CID 58283204
[1-(3-Methylsulfonylpropyl)pyrrolidin-2-yl]methanol
CID 60240518

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-4-yl]methanol?
The IUPAC name of [(2S,4S)-2-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-4-yl]methanol (CID 138046100) is [(2S,4S)-2-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-4-yl]methanol.
What is the SMILES notation for [(2S,4S)-2-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-4-yl]methanol?
The canonical SMILES for [(2S,4S)-2-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-4-yl]methanol is O=S1(=O)CC[N+]2(CC1)C[C@@H](F)C[C@H]2CO.
What is the InChIKey of [(2S,4S)-2-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-4-yl]methanol?
The InChIKey is MAUPOFUIVZQARS-IUCAKERBSA-N. The full InChI is InChI=1S/C9H17FNO3S/c10-8-5-9(7-12)11(6-8)1-3-15(13,14)4-2-11/h8-9,12H,1-7H2/q+1/t8-,9-/m0/s1.
What are the key properties of [(2S,4S)-2-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-4-yl]methanol?
[(2S,4S)-2-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-4-yl]methanol has a molecular weight of 238.30 g/mol, XLogP of -0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-4-yl]methanol is sourced from PubChem (CID 138046100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).