(3-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-3-yl)methanol chloride

C9H17ClFNO3S — CID 138046081

IUPAC(3-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-3-yl)methanol chloride
SMILESO=S1(=O)CC[N+]2(CCC(F)(CO)C2)CC1.[Cl-]
InChIInChI=1S/C9H17FNO3S.ClH/c10-9(8-12)1-2-11(7-9)3-5-15(13,14)6-4-11;/h12H,1-8H2;1H/q+1;/p-1
InChIKeyYHDWIHDZVIZAQP-UHFFFAOYSA-M
MW273.76 g/mol
LogP-3.66
Rot. Bonds1

About (3-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-3-yl)methanol chloride

(3-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-3-yl)methanol chloride (PubChem CID 138046081) has the molecular formula C9H17ClFNO3S and a molecular weight of 273.76 g/mol. Its IUPAC name is (3-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-3-yl)methanol chloride.

Molecular Properties

Compound Name(3-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-3-yl)methanol chloride
PubChem CID138046081
Molecular FormulaC9H17ClFNO3S
Molecular Weight273.76 g/mol
Exact Mass273.06
IUPAC Name(3-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-3-yl)methanol chloride
SMILESO=S1(=O)CC[N+]2(CCC(F)(CO)C2)CC1.[Cl-]
InChIInChI=1S/C9H17FNO3S.ClH/c10-9(8-12)1-2-11(7-9)3-5-15(13,14)6-4-11;/h12H,1-8H2;1H/q+1;/p-1
InChIKeyYHDWIHDZVIZAQP-UHFFFAOYSA-M
XLogP-3.66
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 5-3.66
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

(4-fluoro-1,1-dioxothian-4-yl)methanol
CID 126845686
(2,3-dimethyl-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-3-yl)methanol chloride
CID 138007946
9-methyl-9-propan-2-yl-3λ6-thia-6-azoniaspiro[5.5]undecane 3,3-dioxide
CID 138006218
(4-methyl-1,1-dioxothian-4-yl)methanol
CID 129107203
[1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiolan-3-yl]methanol
CID 63166303
(3aS,6aR)-spiro[1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ium-5,4'-1,4-thiazinan-4-ium] 1',1'-dioxide
CID 138046090
(1'S,5'R)-6'-bromospiro[1,4-thiazinan-4-ium-4,3'-3-azoniabicyclo[3.1.0]hexane] 1,1-dioxide
CID 138007949
4-ethylsulfanyl-1,1-dioxothiane-4-carboxylic acid
CID 82237024
2-[[4-(aminomethyl)-1,1-dioxothian-4-yl]amino]ethanol
CID 65382561
(4-fluoro-1-bicyclo[2.2.2]octanyl)methanol
CID 86114329
[3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(propan-2-ylamino)cyclopentyl]methanol
CID 79656613
3'-methyl-1,1-dioxospiro[1,4-thiazinan-4-ium-4,8'-8-azoniabicyclo[3.2.1]octane]-3'-ol chloride
CID 138007972

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-3-yl)methanol chloride?
The IUPAC name of (3-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-3-yl)methanol chloride (CID 138046081) is (3-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-3-yl)methanol chloride.
What is the SMILES notation for (3-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-3-yl)methanol chloride?
The canonical SMILES for (3-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-3-yl)methanol chloride is O=S1(=O)CC[N+]2(CCC(F)(CO)C2)CC1.[Cl-].
What is the InChIKey of (3-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-3-yl)methanol chloride?
The InChIKey is YHDWIHDZVIZAQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17FNO3S.ClH/c10-9(8-12)1-2-11(7-9)3-5-15(13,14)6-4-11;/h12H,1-8H2;1H/q+1;/p-1.
What are the key properties of (3-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-3-yl)methanol chloride?
(3-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-3-yl)methanol chloride has a molecular weight of 273.76 g/mol, XLogP of -3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-3-yl)methanol chloride is sourced from PubChem (CID 138046081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).