8,8-dioxo-3-pentan-3-yl-8λ6-thiabicyclo[3.2.1]octan-3-ol

C12H22O3S — CID 171952735

IUPAC8,8-dioxo-3-pentan-3-yl-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESCCC(CC)C1(O)CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C12H22O3S/c1-3-9(4-2)12(13)7-10-5-6-11(8-12)16(10,14)15/h9-11,13H,3-8H2,1-2H3
InChIKeyBVLGDAZYTHKJDB-UHFFFAOYSA-N
MW246.37 g/mol
LogP1.89
Rot. Bonds3

About 8,8-dioxo-3-pentan-3-yl-8λ6-thiabicyclo[3.2.1]octan-3-ol

8,8-dioxo-3-pentan-3-yl-8λ6-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171952735) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 8,8-dioxo-3-pentan-3-yl-8λ6-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8,8-dioxo-3-pentan-3-yl-8λ6-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171952735
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name8,8-dioxo-3-pentan-3-yl-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESCCC(CC)C1(O)CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C12H22O3S/c1-3-9(4-2)12(13)7-10-5-6-11(8-12)16(10,14)15/h9-11,13H,3-8H2,1-2H3
InChIKeyBVLGDAZYTHKJDB-UHFFFAOYSA-N
XLogP1.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9-methyl-3-pentan-3-yl-9-azabicyclo[3.3.1]nonan-3-ol
CID 171952737
tert-butyl 3-hydroxy-3-pentan-3-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952739
3-cyclopropyl-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171953226
3-(4-butylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171955409
8,8-dioxo-3-prop-2-ynyl-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171953177
3-dodecyl-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171957537
9,9-dioxo-3-undecyl-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171962632
8,8-dioxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171957234
9,9-dioxo-3-[(Z)-prop-1-enyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171953211
2-methyl-1-pentan-3-ylcyclopropan-1-ol
CID 79332194
3-(4-methylpent-3-enyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171952164
3-(4-fluoro-3,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171962349

Frequently Asked Questions

What is the IUPAC name of 8,8-dioxo-3-pentan-3-yl-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8,8-dioxo-3-pentan-3-yl-8λ6-thiabicyclo[3.2.1]octan-3-ol (CID 171952735) is 8,8-dioxo-3-pentan-3-yl-8λ6-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8,8-dioxo-3-pentan-3-yl-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8,8-dioxo-3-pentan-3-yl-8λ6-thiabicyclo[3.2.1]octan-3-ol is CCC(CC)C1(O)CC2CCC(C1)S2(=O)=O.
What is the InChIKey of 8,8-dioxo-3-pentan-3-yl-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is BVLGDAZYTHKJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-3-9(4-2)12(13)7-10-5-6-11(8-12)16(10,14)15/h9-11,13H,3-8H2,1-2H3.
What are the key properties of 8,8-dioxo-3-pentan-3-yl-8λ6-thiabicyclo[3.2.1]octan-3-ol?
8,8-dioxo-3-pentan-3-yl-8λ6-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 246.37 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dioxo-3-pentan-3-yl-8λ6-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171952735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).