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

C12H22O2S — CID 171952454

IUPAC3-tert-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCC(C)(C)C1(O)CC2CCCC(C1)S2=O
InChIInChI=1S/C12H22O2S/c1-11(2,3)12(13)7-9-5-4-6-10(8-12)15(9)14/h9-10,13H,4-8H2,1-3H3
InChIKeyHGTIZOKLCQXXCC-UHFFFAOYSA-N
MW230.37 g/mol
LogP2.23
Rot. Bonds

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

3-tert-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171952454) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is 3-tert-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-tert-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171952454
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name3-tert-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCC(C)(C)C1(O)CC2CCCC(C1)S2=O
InChIInChI=1S/C12H22O2S/c1-11(2,3)12(13)7-9-5-4-6-10(8-12)15(9)14/h9-10,13H,4-8H2,1-3H3
InChIKeyHGTIZOKLCQXXCC-UHFFFAOYSA-N
XLogP2.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclopropyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171953234
3-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171952597
3-amino-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxamide
CID 171936460
3-(4-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171965002
9-oxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171963922
9-oxo-3-prop-2-ynyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171953185
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
9-oxo-3-phenyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171951990
3-(2,2-dimethoxypropyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171964185
3-[(2,6-dimethylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171962136
3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171955833

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-tert-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (CID 171952454) is 3-tert-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-tert-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-tert-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is CC(C)(C)C1(O)CC2CCCC(C1)S2=O.
What is the InChIKey of 3-tert-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is HGTIZOKLCQXXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-11(2,3)12(13)7-9-5-4-6-10(8-12)15(9)14/h9-10,13H,4-8H2,1-3H3.
What are the key properties of 3-tert-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
3-tert-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 230.37 g/mol, XLogP of 2.23, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171952454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).