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

C9H17FNO3S+ — CID 138007971

IUPAC(2-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-4-yl)methanol
SMILESO=S1(=O)CC[N+]2(CC1)CC(F)CC2CO
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
InChIKeyMAUPOFUIVZQARS-UHFFFAOYSA-N
MW238.30 g/mol
LogP-0.67
Rot. Bonds1

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

(2-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-4-yl)methanol (PubChem CID 138007971) has the molecular formula C9H17FNO3S+ and a molecular weight of 238.30 g/mol. Its IUPAC name is (2-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-4-yl)methanol.

Molecular Properties

Compound Name(2-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-4-yl)methanol
PubChem CID138007971
Molecular FormulaC9H17FNO3S+
Molecular Weight238.30 g/mol
Exact Mass238.09
IUPAC Name(2-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-4-yl)methanol
SMILESO=S1(=O)CC[N+]2(CC1)CC(F)CC2CO
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
InChIKeyMAUPOFUIVZQARS-UHFFFAOYSA-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

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CID 75387077
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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
[(2S,4S)-2-fluoro-8,8-dioxo-8lambda6-thia-5-azoniaspiro[4.5]decan-4-yl]methanol
CID 138046100
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 (2-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-4-yl)methanol?
The IUPAC name of (2-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-4-yl)methanol (CID 138007971) is (2-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-4-yl)methanol.
What is the SMILES notation for (2-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-4-yl)methanol?
The canonical SMILES for (2-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-4-yl)methanol is O=S1(=O)CC[N+]2(CC1)CC(F)CC2CO.
What is the InChIKey of (2-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-4-yl)methanol?
The InChIKey is MAUPOFUIVZQARS-UHFFFAOYSA-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.
What are the key properties of (2-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-4-yl)methanol?
(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 (2-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-4-yl)methanol is sourced from PubChem (CID 138007971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).