(1S,2R,3R,6R)-2,3-dibromo-9λ6-thiabicyclo[4.2.1]nonane 9,9-dioxide

C8H12Br2O2S — CID 98555363

IUPAC(1S,2R,3R,6R)-2,3-dibromo-9λ6-thiabicyclo[4.2.1]nonane 9,9-dioxide
SMILESO=S1(=O)[C@H]2CC[C@@H](Br)[C@H](Br)[C@@H]1CC2
InChIInChI=1S/C8H12Br2O2S/c9-6-3-1-5-2-4-7(8(6)10)13(5,11)12/h5-8H,1-4H2/t5-,6+,7-,8-/m0/s1
InChIKeyRFFHTJJMSBLMPU-YWIQKCBGSA-N
MW332.06 g/mol
LogP2.25
Rot. Bonds

About (1S,2R,3R,6R)-2,3-dibromo-9λ6-thiabicyclo[4.2.1]nonane 9,9-dioxide

(1S,2R,3R,6R)-2,3-dibromo-9λ6-thiabicyclo[4.2.1]nonane 9,9-dioxide (PubChem CID 98555363) has the molecular formula C8H12Br2O2S and a molecular weight of 332.06 g/mol. Its IUPAC name is (1S,2R,3R,6R)-2,3-dibromo-9λ6-thiabicyclo[4.2.1]nonane 9,9-dioxide.

Molecular Properties

Compound Name(1S,2R,3R,6R)-2,3-dibromo-9λ6-thiabicyclo[4.2.1]nonane 9,9-dioxide
PubChem CID98555363
Molecular FormulaC8H12Br2O2S
Molecular Weight332.06 g/mol
Exact Mass329.89
IUPAC Name(1S,2R,3R,6R)-2,3-dibromo-9λ6-thiabicyclo[4.2.1]nonane 9,9-dioxide
SMILESO=S1(=O)[C@H]2CC[C@@H](Br)[C@H](Br)[C@@H]1CC2
InChIInChI=1S/C8H12Br2O2S/c9-6-3-1-5-2-4-7(8(6)10)13(5,11)12/h5-8H,1-4H2/t5-,6+,7-,8-/m0/s1
InChIKeyRFFHTJJMSBLMPU-YWIQKCBGSA-N
XLogP2.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.06
LogP ≤ 52.25
H-Bond Donors ≤ 50
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 (1S,2R,3R,6R)-2,3-dibromo-9λ6-thiabicyclo[4.2.1]nonane 9,9-dioxide?
The IUPAC name of (1S,2R,3R,6R)-2,3-dibromo-9λ6-thiabicyclo[4.2.1]nonane 9,9-dioxide (CID 98555363) is (1S,2R,3R,6R)-2,3-dibromo-9λ6-thiabicyclo[4.2.1]nonane 9,9-dioxide.
What is the SMILES notation for (1S,2R,3R,6R)-2,3-dibromo-9λ6-thiabicyclo[4.2.1]nonane 9,9-dioxide?
The canonical SMILES for (1S,2R,3R,6R)-2,3-dibromo-9λ6-thiabicyclo[4.2.1]nonane 9,9-dioxide is O=S1(=O)[C@H]2CC[C@@H](Br)[C@H](Br)[C@@H]1CC2.
What is the InChIKey of (1S,2R,3R,6R)-2,3-dibromo-9λ6-thiabicyclo[4.2.1]nonane 9,9-dioxide?
The InChIKey is RFFHTJJMSBLMPU-YWIQKCBGSA-N. The full InChI is InChI=1S/C8H12Br2O2S/c9-6-3-1-5-2-4-7(8(6)10)13(5,11)12/h5-8H,1-4H2/t5-,6+,7-,8-/m0/s1.
What are the key properties of (1S,2R,3R,6R)-2,3-dibromo-9λ6-thiabicyclo[4.2.1]nonane 9,9-dioxide?
(1S,2R,3R,6R)-2,3-dibromo-9λ6-thiabicyclo[4.2.1]nonane 9,9-dioxide has a molecular weight of 332.06 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,6R)-2,3-dibromo-9λ6-thiabicyclo[4.2.1]nonane 9,9-dioxide is sourced from PubChem (CID 98555363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).