9-oxo-3-prop-2-ynyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol

C11H16O2S — CID 171953185

IUPAC9-oxo-3-prop-2-ynyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESC#CCC1(O)CC2CCCC(C1)S2=O
InChIInChI=1S/C11H16O2S/c1-2-6-11(12)7-9-4-3-5-10(8-11)14(9)13/h1,9-10,12H,3-8H2
InChIKeyZLEKAAZLUOSNIA-UHFFFAOYSA-N
MW212.31 g/mol
LogP1.20
Rot. Bonds1

About 9-oxo-3-prop-2-ynyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol

9-oxo-3-prop-2-ynyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171953185) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 9-oxo-3-prop-2-ynyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name9-oxo-3-prop-2-ynyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171953185
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name9-oxo-3-prop-2-ynyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESC#CCC1(O)CC2CCCC(C1)S2=O
InChIInChI=1S/C11H16O2S/c1-2-6-11(12)7-9-4-3-5-10(8-11)14(9)13/h1,9-10,12H,3-8H2
InChIKeyZLEKAAZLUOSNIA-UHFFFAOYSA-N
XLogP1.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8,8-dioxo-3-prop-2-ynyl-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171953177
3-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171952597
3-cyclopropyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171953234
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-tert-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171952454
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
cis-(1R,3S)-1-prop-2-ynylcyclohexane-1,3-diol
CID 13197750
3-[(2-fluorophenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171959076
1-prop-2-ynylcyclobutan-1-ol
CID 22129000
3-amino-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxamide
CID 171936460

Frequently Asked Questions

What is the IUPAC name of 9-oxo-3-prop-2-ynyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 9-oxo-3-prop-2-ynyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol (CID 171953185) is 9-oxo-3-prop-2-ynyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 9-oxo-3-prop-2-ynyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 9-oxo-3-prop-2-ynyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol is C#CCC1(O)CC2CCCC(C1)S2=O.
What is the InChIKey of 9-oxo-3-prop-2-ynyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is ZLEKAAZLUOSNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-2-6-11(12)7-9-4-3-5-10(8-11)14(9)13/h1,9-10,12H,3-8H2.
What are the key properties of 9-oxo-3-prop-2-ynyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
9-oxo-3-prop-2-ynyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 212.31 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-3-prop-2-ynyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171953185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).