1-[2-(1-hydroxy-2,2-dimethylpropyl)-3-oxido-1,3-thiazol-3-ium-5-yl]-2,2-dimethylpropan-1-ol

C13H23NO3S — CID 15179920

IUPAC1-[2-(1-hydroxy-2,2-dimethylpropyl)-3-oxido-1,3-thiazol-3-ium-5-yl]-2,2-dimethylpropan-1-ol
SMILESCC(C)(C)C(O)c1c[n+]([O-])c(C(O)C(C)(C)C)s1
InChIInChI=1S/C13H23NO3S/c1-12(2,3)9(15)8-7-14(17)11(18-8)10(16)13(4,5)6/h7,9-10,15-16H,1-6H3
InChIKeyDXIWSHJXQXCDSE-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.54
Rot. Bonds2

About 1-[2-(1-hydroxy-2,2-dimethylpropyl)-3-oxido-1,3-thiazol-3-ium-5-yl]-2,2-dimethylpropan-1-ol

1-[2-(1-hydroxy-2,2-dimethylpropyl)-3-oxido-1,3-thiazol-3-ium-5-yl]-2,2-dimethylpropan-1-ol (PubChem CID 15179920) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 1-[2-(1-hydroxy-2,2-dimethylpropyl)-3-oxido-1,3-thiazol-3-ium-5-yl]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name1-[2-(1-hydroxy-2,2-dimethylpropyl)-3-oxido-1,3-thiazol-3-ium-5-yl]-2,2-dimethylpropan-1-ol
PubChem CID15179920
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name1-[2-(1-hydroxy-2,2-dimethylpropyl)-3-oxido-1,3-thiazol-3-ium-5-yl]-2,2-dimethylpropan-1-ol
SMILESCC(C)(C)C(O)c1c[n+]([O-])c(C(O)C(C)(C)C)s1
InChIInChI=1S/C13H23NO3S/c1-12(2,3)9(15)8-7-14(17)11(18-8)10(16)13(4,5)6/h7,9-10,15-16H,1-6H3
InChIKeyDXIWSHJXQXCDSE-UHFFFAOYSA-N
XLogP2.54
TPSA67.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-hydroxy-2,2-dimethylpropyl)-3-oxido-1,3-thiazol-3-ium-5-yl]-2,2-dimethylpropan-1-ol?
The IUPAC name of 1-[2-(1-hydroxy-2,2-dimethylpropyl)-3-oxido-1,3-thiazol-3-ium-5-yl]-2,2-dimethylpropan-1-ol (CID 15179920) is 1-[2-(1-hydroxy-2,2-dimethylpropyl)-3-oxido-1,3-thiazol-3-ium-5-yl]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 1-[2-(1-hydroxy-2,2-dimethylpropyl)-3-oxido-1,3-thiazol-3-ium-5-yl]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 1-[2-(1-hydroxy-2,2-dimethylpropyl)-3-oxido-1,3-thiazol-3-ium-5-yl]-2,2-dimethylpropan-1-ol is CC(C)(C)C(O)c1c[n+]([O-])c(C(O)C(C)(C)C)s1.
What is the InChIKey of 1-[2-(1-hydroxy-2,2-dimethylpropyl)-3-oxido-1,3-thiazol-3-ium-5-yl]-2,2-dimethylpropan-1-ol?
The InChIKey is DXIWSHJXQXCDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-12(2,3)9(15)8-7-14(17)11(18-8)10(16)13(4,5)6/h7,9-10,15-16H,1-6H3.
What are the key properties of 1-[2-(1-hydroxy-2,2-dimethylpropyl)-3-oxido-1,3-thiazol-3-ium-5-yl]-2,2-dimethylpropan-1-ol?
1-[2-(1-hydroxy-2,2-dimethylpropyl)-3-oxido-1,3-thiazol-3-ium-5-yl]-2,2-dimethylpropan-1-ol has a molecular weight of 273.40 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-hydroxy-2,2-dimethylpropyl)-3-oxido-1,3-thiazol-3-ium-5-yl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 15179920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).