3-thiabicyclo[3.3.1]nonane-7,9-diol

C8H14O2S — CID 115014386

IUPAC3-thiabicyclo[3.3.1]nonane-7,9-diol
SMILESOC1CC2CSCC(C1)C2O
InChIInChI=1S/C8H14O2S/c9-7-1-5-3-11-4-6(2-7)8(5)10/h5-10H,1-4H2
InChIKeyZECHTYAEFDXPDU-UHFFFAOYSA-N
MW174.26 g/mol
LogP0.48
Rot. Bonds

About 3-thiabicyclo[3.3.1]nonane-7,9-diol

3-thiabicyclo[3.3.1]nonane-7,9-diol (PubChem CID 115014386) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 3-thiabicyclo[3.3.1]nonane-7,9-diol.

Molecular Properties

Compound Name3-thiabicyclo[3.3.1]nonane-7,9-diol
PubChem CID115014386
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name3-thiabicyclo[3.3.1]nonane-7,9-diol
SMILESOC1CC2CSCC(C1)C2O
InChIInChI=1S/C8H14O2S/c9-7-1-5-3-11-4-6(2-7)8(5)10/h5-10H,1-4H2
InChIKeyZECHTYAEFDXPDU-UHFFFAOYSA-N
XLogP0.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-Thiabicyclo[3.3.1]nonan-9-ol
CID 91308315
7-Methyl-3-thiabicyclo[3.3.1]nonan-9-ol
CID 115014090
3,3-Dioxo-3lambda6-thiabicyclo[3.3.1]nonan-9-ol
CID 115018281
3,3-Dioxo-3lambda6-thiabicyclo[3.3.1]nonane-7,9-diol
CID 115024694

Frequently Asked Questions

What is the IUPAC name of 3-thiabicyclo[3.3.1]nonane-7,9-diol?
The IUPAC name of 3-thiabicyclo[3.3.1]nonane-7,9-diol (CID 115014386) is 3-thiabicyclo[3.3.1]nonane-7,9-diol.
What is the SMILES notation for 3-thiabicyclo[3.3.1]nonane-7,9-diol?
The canonical SMILES for 3-thiabicyclo[3.3.1]nonane-7,9-diol is OC1CC2CSCC(C1)C2O.
What is the InChIKey of 3-thiabicyclo[3.3.1]nonane-7,9-diol?
The InChIKey is ZECHTYAEFDXPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c9-7-1-5-3-11-4-6(2-7)8(5)10/h5-10H,1-4H2.
What are the key properties of 3-thiabicyclo[3.3.1]nonane-7,9-diol?
3-thiabicyclo[3.3.1]nonane-7,9-diol has a molecular weight of 174.26 g/mol, XLogP of 0.48, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiabicyclo[3.3.1]nonane-7,9-diol is sourced from PubChem (CID 115014386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).