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

C11H18O2S — CID 171953234

IUPAC3-cyclopropyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1C2CCCC1CC(O)(C1CC1)C2
InChIInChI=1S/C11H18O2S/c12-11(8-4-5-8)6-9-2-1-3-10(7-11)14(9)13/h8-10,12H,1-7H2
InChIKeyPWBFDZIZOPRBLD-UHFFFAOYSA-N
MW214.33 g/mol
LogP1.59
Rot. Bonds1

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

3-cyclopropyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171953234) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is 3-cyclopropyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-cyclopropyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171953234
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Name3-cyclopropyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1C2CCCC1CC(O)(C1CC1)C2
InChIInChI=1S/C11H18O2S/c12-11(8-4-5-8)6-9-2-1-3-10(7-11)14(9)13/h8-10,12H,1-7H2
InChIKeyPWBFDZIZOPRBLD-UHFFFAOYSA-N
XLogP1.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-cyclopropyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (CID 171953234) is 3-cyclopropyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-cyclopropyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-cyclopropyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is O=S1C2CCCC1CC(O)(C1CC1)C2.
What is the InChIKey of 3-cyclopropyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is PWBFDZIZOPRBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S/c12-11(8-4-5-8)6-9-2-1-3-10(7-11)14(9)13/h8-10,12H,1-7H2.
What are the key properties of 3-cyclopropyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
3-cyclopropyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 214.33 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171953234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).