3-(2,2-dimethoxypropyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol

C12H22O4S — CID 171964185

IUPAC3-(2,2-dimethoxypropyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESCOC(C)(CC1(O)CC2CCC(C1)S2=O)OC
InChIInChI=1S/C12H22O4S/c1-11(15-2,16-3)8-12(13)6-9-4-5-10(7-12)17(9)14/h9-10,13H,4-8H2,1-3H3
InChIKeyGKAXDCGLWMVEGO-UHFFFAOYSA-N
MW262.37 g/mol
LogP1.19
Rot. Bonds4

About 3-(2,2-dimethoxypropyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol

3-(2,2-dimethoxypropyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171964185) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is 3-(2,2-dimethoxypropyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(2,2-dimethoxypropyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171964185
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Name3-(2,2-dimethoxypropyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESCOC(C)(CC1(O)CC2CCC(C1)S2=O)OC
InChIInChI=1S/C12H22O4S/c1-11(15-2,16-3)8-12(13)6-9-4-5-10(7-12)17(9)14/h9-10,13H,4-8H2,1-3H3
InChIKeyGKAXDCGLWMVEGO-UHFFFAOYSA-N
XLogP1.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(3-methoxypropyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171952719
3-tert-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171952454
3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171955833
3-(2-ethoxyethyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171952695
3-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171952597
3-(3-methylbut-2-en-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171952905
9H-fluoren-9-ylmethyl 3-(2,2-dimethoxypropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964180
3-[2-(2-methoxyphenoxy)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171963550
3-[(2,6-dimethylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171962136
3-(2,6-dimethylphenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171958799
3-cyclopropyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171953234
3-(6-methoxy-4-methyl-3-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171960274

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethoxypropyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(2,2-dimethoxypropyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol (CID 171964185) is 3-(2,2-dimethoxypropyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(2,2-dimethoxypropyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(2,2-dimethoxypropyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol is COC(C)(CC1(O)CC2CCC(C1)S2=O)OC.
What is the InChIKey of 3-(2,2-dimethoxypropyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is GKAXDCGLWMVEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S/c1-11(15-2,16-3)8-12(13)6-9-4-5-10(7-12)17(9)14/h9-10,13H,4-8H2,1-3H3.
What are the key properties of 3-(2,2-dimethoxypropyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
3-(2,2-dimethoxypropyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 262.37 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethoxypropyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171964185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).