3'-methyl-1,1-dioxospiro[1,4-thiazinan-4-ium-4,8'-8-azoniabicyclo[3.2.1]octane]-3'-ol chloride

C12H22ClNO3S — CID 138007972

IUPAC3'-methyl-1,1-dioxospiro[1,4-thiazinan-4-ium-4,8'-8-azoniabicyclo[3.2.1]octane]-3'-ol chloride
SMILESCC1(O)CC2CCC(C1)[N+]21CCS(=O)(=O)CC1.[Cl-]
InChIInChI=1S/C12H22NO3S.ClH/c1-12(14)8-10-2-3-11(9-12)13(10)4-6-17(15,16)7-5-13;/h10-11,14H,2-9H2,1H3;1H/q+1;/p-1
InChIKeyYDCCBESDNYPYLH-UHFFFAOYSA-M
MW295.83 g/mol
LogP-2.69
Rot. Bonds

About 3'-methyl-1,1-dioxospiro[1,4-thiazinan-4-ium-4,8'-8-azoniabicyclo[3.2.1]octane]-3'-ol chloride

3'-methyl-1,1-dioxospiro[1,4-thiazinan-4-ium-4,8'-8-azoniabicyclo[3.2.1]octane]-3'-ol chloride (PubChem CID 138007972) has the molecular formula C12H22ClNO3S and a molecular weight of 295.83 g/mol. Its IUPAC name is 3'-methyl-1,1-dioxospiro[1,4-thiazinan-4-ium-4,8'-8-azoniabicyclo[3.2.1]octane]-3'-ol chloride.

Molecular Properties

Compound Name3'-methyl-1,1-dioxospiro[1,4-thiazinan-4-ium-4,8'-8-azoniabicyclo[3.2.1]octane]-3'-ol chloride
PubChem CID138007972
Molecular FormulaC12H22ClNO3S
Molecular Weight295.83 g/mol
Exact Mass295.10
IUPAC Name3'-methyl-1,1-dioxospiro[1,4-thiazinan-4-ium-4,8'-8-azoniabicyclo[3.2.1]octane]-3'-ol chloride
SMILESCC1(O)CC2CCC(C1)[N+]21CCS(=O)(=O)CC1.[Cl-]
InChIInChI=1S/C12H22NO3S.ClH/c1-12(14)8-10-2-3-11(9-12)13(10)4-6-17(15,16)7-5-13;/h10-11,14H,2-9H2,1H3;1H/q+1;/p-1
InChIKeyYDCCBESDNYPYLH-UHFFFAOYSA-M
XLogP-2.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.83
LogP ≤ 5-2.69
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-methyl-1,1-dioxothian-4-ol
CID 58387715
(2,3-dimethyl-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-3-yl)methanol chloride
CID 138007946
(3R)-3-methyl-1,1-dioxothiolan-3-ol
CID 95023797
cis-(2R,6S)-4-hydroxy-2,4,6-trimethylcyclohexan-1-one
CID 91620799
(1R,5S)-8-cyclopropyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol
CID 51893342
[2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone
CID 72936739
3-methylbicyclo[3.3.3]undecan-3-ol
CID 18336100
2-(1,1-dioxothian-4-yl)-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)ethanone
CID 156607337
9-methyl-9-propan-2-yl-3λ6-thia-6-azoniaspiro[5.5]undecane 3,3-dioxide
CID 138006218
3-hydroxy-3-methylcyclobutane-1-carboxylic acid
CID 161059263
1-(1,1-dioxothian-4-yl)ethanone
CID 18715022
1-[(1,1-dioxothian-4-yl)methyl]cyclopropan-1-ol
CID 84778007

Frequently Asked Questions

What is the IUPAC name of 3'-methyl-1,1-dioxospiro[1,4-thiazinan-4-ium-4,8'-8-azoniabicyclo[3.2.1]octane]-3'-ol chloride?
The IUPAC name of 3'-methyl-1,1-dioxospiro[1,4-thiazinan-4-ium-4,8'-8-azoniabicyclo[3.2.1]octane]-3'-ol chloride (CID 138007972) is 3'-methyl-1,1-dioxospiro[1,4-thiazinan-4-ium-4,8'-8-azoniabicyclo[3.2.1]octane]-3'-ol chloride.
What is the SMILES notation for 3'-methyl-1,1-dioxospiro[1,4-thiazinan-4-ium-4,8'-8-azoniabicyclo[3.2.1]octane]-3'-ol chloride?
The canonical SMILES for 3'-methyl-1,1-dioxospiro[1,4-thiazinan-4-ium-4,8'-8-azoniabicyclo[3.2.1]octane]-3'-ol chloride is CC1(O)CC2CCC(C1)[N+]21CCS(=O)(=O)CC1.[Cl-].
What is the InChIKey of 3'-methyl-1,1-dioxospiro[1,4-thiazinan-4-ium-4,8'-8-azoniabicyclo[3.2.1]octane]-3'-ol chloride?
The InChIKey is YDCCBESDNYPYLH-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H22NO3S.ClH/c1-12(14)8-10-2-3-11(9-12)13(10)4-6-17(15,16)7-5-13;/h10-11,14H,2-9H2,1H3;1H/q+1;/p-1.
What are the key properties of 3'-methyl-1,1-dioxospiro[1,4-thiazinan-4-ium-4,8'-8-azoniabicyclo[3.2.1]octane]-3'-ol chloride?
3'-methyl-1,1-dioxospiro[1,4-thiazinan-4-ium-4,8'-8-azoniabicyclo[3.2.1]octane]-3'-ol chloride has a molecular weight of 295.83 g/mol, XLogP of -2.69, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-methyl-1,1-dioxospiro[1,4-thiazinan-4-ium-4,8'-8-azoniabicyclo[3.2.1]octane]-3'-ol chloride is sourced from PubChem (CID 138007972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).