3-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

C12H22O2S — CID 171952597

IUPAC3-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCCCCC1(O)CC2CCCC(C1)S2=O
InChIInChI=1S/C12H22O2S/c1-2-3-7-12(13)8-10-5-4-6-11(9-12)15(10)14/h10-11,13H,2-9H2,1H3
InChIKeyOVGWOROKCPOFID-UHFFFAOYSA-N
MW230.37 g/mol
LogP2.37
Rot. Bonds3

About 3-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

3-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171952597) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is 3-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171952597
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name3-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCCCCC1(O)CC2CCCC(C1)S2=O
InChIInChI=1S/C12H22O2S/c1-2-3-7-12(13)8-10-5-4-6-11(9-12)15(10)14/h10-11,13H,2-9H2,1H3
InChIKeyOVGWOROKCPOFID-UHFFFAOYSA-N
XLogP2.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol with MolForge

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Related Compounds

3-(3-methoxypropyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171952719
3-(2-ethoxyethyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171952695
3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171955833
9-oxo-3-prop-2-ynyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171953185
3-tert-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171952454
9,9-dioxo-3-undecyl-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171962632
3-dodecyl-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171957537
3-[(2,6-dimethylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171962136
3-[2-(2-methoxyphenoxy)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171963550
3-octyl-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171959535
3-cyclopropyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171953234
9-methyl-3-pentyl-9-azabicyclo[3.3.1]nonan-3-ol
CID 171952833

Frequently Asked Questions

What is the IUPAC name of 3-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (CID 171952597) is 3-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is CCCCC1(O)CC2CCCC(C1)S2=O.
What is the InChIKey of 3-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is OVGWOROKCPOFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-2-3-7-12(13)8-10-5-4-6-11(9-12)15(10)14/h10-11,13H,2-9H2,1H3.
What are the key properties of 3-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
3-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 230.37 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171952597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).