4-(1-methylpiperidin-1-ium-1-yl)-1,1-dioxothiolan-3-ol;methyl sulfate

C11H23NO7S2 — CID 21206503

IUPAC4-(1-methylpiperidin-1-ium-1-yl)-1,1-dioxothiolan-3-ol;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[N+]1(C2CS(=O)(=O)CC2O)CCCCC1
InChIInChI=1S/C10H20NO3S.CH4O4S/c1-11(5-3-2-4-6-11)9-7-15(13,14)8-10(9)12;1-5-6(2,3)4/h9-10,12H,2-8H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyGQICPBBZMCDNOU-UHFFFAOYSA-M
MW345.44 g/mol
LogP-1.13
Rot. Bonds2

About 4-(1-methylpiperidin-1-ium-1-yl)-1,1-dioxothiolan-3-ol;methyl sulfate

4-(1-methylpiperidin-1-ium-1-yl)-1,1-dioxothiolan-3-ol;methyl sulfate (PubChem CID 21206503) has the molecular formula C11H23NO7S2 and a molecular weight of 345.44 g/mol. Its IUPAC name is 4-(1-methylpiperidin-1-ium-1-yl)-1,1-dioxothiolan-3-ol;methyl sulfate.

Molecular Properties

Compound Name4-(1-methylpiperidin-1-ium-1-yl)-1,1-dioxothiolan-3-ol;methyl sulfate
PubChem CID21206503
Molecular FormulaC11H23NO7S2
Molecular Weight345.44 g/mol
Exact Mass345.09
IUPAC Name4-(1-methylpiperidin-1-ium-1-yl)-1,1-dioxothiolan-3-ol;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[N+]1(C2CS(=O)(=O)CC2O)CCCCC1
InChIInChI=1S/C10H20NO3S.CH4O4S/c1-11(5-3-2-4-6-11)9-7-15(13,14)8-10(9)12;1-5-6(2,3)4/h9-10,12H,2-8H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyGQICPBBZMCDNOU-UHFFFAOYSA-M
XLogP-1.13
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

Thiophene-3-ol, tetrahydro-4-(1-piperidinyl)-, 1,1-dioxide
CID 2851717
4-Morpholin-4-yl-1,1-dioxothiolan-3-ol
CID 2831182
trans-4-Piperidinothiolan-3-ol
CID 129792297
cis-4-Piperidinothiolan-3-ol
CID 129792671
(3S,4S)-3-(4-fluoropiperidin-1-yl)-4-hydroxy-1lambda6-thiolane-1,1-dione
CID 126846807
(4S)-3-{[(1R,2R)-2-fluorocyclopentyl](methyl)amino}-4-hydroxy-1lambda6-thiolane-1,1-dione
CID 168021300
(4S)-3-{[(1R,2R)-2-fluorocyclohexyl](methyl)amino}-4-hydroxy-1lambda6-thiolane-1,1-dione
CID 168021319
(3R*,4R*)-4-{ethyl[(1-isopropylpiperidin-4-yl)methyl]amino}tetrahydrothiophene-3-ol 1,1-dioxide
CID 46987259
(3S*,4S*)-4-[(1-ethylpiperidin-4-yl)(methyl)amino]tetrahydrothiophene-3-ol 1,1-dioxide
CID 50956231
4-[Di(propan-2-yl)amino]-1,1-dioxothiolan-3-ol
CID 21179778
3-[4-(3-Hydroxybutan-2-yl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]butan-2-ol
CID 53804020
1-[4-(2-Hydroxybutyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]butan-2-ol
CID 53916531

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpiperidin-1-ium-1-yl)-1,1-dioxothiolan-3-ol;methyl sulfate?
The IUPAC name of 4-(1-methylpiperidin-1-ium-1-yl)-1,1-dioxothiolan-3-ol;methyl sulfate (CID 21206503) is 4-(1-methylpiperidin-1-ium-1-yl)-1,1-dioxothiolan-3-ol;methyl sulfate.
What is the SMILES notation for 4-(1-methylpiperidin-1-ium-1-yl)-1,1-dioxothiolan-3-ol;methyl sulfate?
The canonical SMILES for 4-(1-methylpiperidin-1-ium-1-yl)-1,1-dioxothiolan-3-ol;methyl sulfate is COS(=O)(=O)[O-].C[N+]1(C2CS(=O)(=O)CC2O)CCCCC1.
What is the InChIKey of 4-(1-methylpiperidin-1-ium-1-yl)-1,1-dioxothiolan-3-ol;methyl sulfate?
The InChIKey is GQICPBBZMCDNOU-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20NO3S.CH4O4S/c1-11(5-3-2-4-6-11)9-7-15(13,14)8-10(9)12;1-5-6(2,3)4/h9-10,12H,2-8H2,1H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 4-(1-methylpiperidin-1-ium-1-yl)-1,1-dioxothiolan-3-ol;methyl sulfate?
4-(1-methylpiperidin-1-ium-1-yl)-1,1-dioxothiolan-3-ol;methyl sulfate has a molecular weight of 345.44 g/mol, XLogP of -1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpiperidin-1-ium-1-yl)-1,1-dioxothiolan-3-ol;methyl sulfate is sourced from PubChem (CID 21206503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).