6,7-dibromo-9-thiabicyclo[3.3.1]nonan-2-ol

C8H12Br2OS — CID 617029

IUPAC6,7-dibromo-9-thiabicyclo[3.3.1]nonan-2-ol
SMILESOC1CCC2SC1CC(Br)C2Br
InChIInChI=1S/C8H12Br2OS/c9-4-3-7-5(11)1-2-6(12-7)8(4)10/h4-8,11H,1-3H2
InChIKeyABYPZLNXGSSZSA-UHFFFAOYSA-N
MW316.06 g/mol
LogP2.54
Rot. Bonds

About 6,7-dibromo-9-thiabicyclo[3.3.1]nonan-2-ol

6,7-dibromo-9-thiabicyclo[3.3.1]nonan-2-ol (PubChem CID 617029) has the molecular formula C8H12Br2OS and a molecular weight of 316.06 g/mol. Its IUPAC name is 6,7-dibromo-9-thiabicyclo[3.3.1]nonan-2-ol.

Molecular Properties

Compound Name6,7-dibromo-9-thiabicyclo[3.3.1]nonan-2-ol
PubChem CID617029
Molecular FormulaC8H12Br2OS
Molecular Weight316.06 g/mol
Exact Mass313.90
IUPAC Name6,7-dibromo-9-thiabicyclo[3.3.1]nonan-2-ol
SMILESOC1CCC2SC1CC(Br)C2Br
InChIInChI=1S/C8H12Br2OS/c9-4-3-7-5(11)1-2-6(12-7)8(4)10/h4-8,11H,1-3H2
InChIKeyABYPZLNXGSSZSA-UHFFFAOYSA-N
XLogP2.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.06
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-dibromo-9-thiabicyclo[3.3.1]nonan-2-ol?
The IUPAC name of 6,7-dibromo-9-thiabicyclo[3.3.1]nonan-2-ol (CID 617029) is 6,7-dibromo-9-thiabicyclo[3.3.1]nonan-2-ol.
What is the SMILES notation for 6,7-dibromo-9-thiabicyclo[3.3.1]nonan-2-ol?
The canonical SMILES for 6,7-dibromo-9-thiabicyclo[3.3.1]nonan-2-ol is OC1CCC2SC1CC(Br)C2Br.
What is the InChIKey of 6,7-dibromo-9-thiabicyclo[3.3.1]nonan-2-ol?
The InChIKey is ABYPZLNXGSSZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Br2OS/c9-4-3-7-5(11)1-2-6(12-7)8(4)10/h4-8,11H,1-3H2.
What are the key properties of 6,7-dibromo-9-thiabicyclo[3.3.1]nonan-2-ol?
6,7-dibromo-9-thiabicyclo[3.3.1]nonan-2-ol has a molecular weight of 316.06 g/mol, XLogP of 2.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dibromo-9-thiabicyclo[3.3.1]nonan-2-ol is sourced from PubChem (CID 617029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).