(1R,3S,4R,6R)-3,4-dibromo-8-thiatricyclo[4.3.2.01,6]undecane

C10H14Br2S — CID 98162540

IUPAC(1R,3S,4R,6R)-3,4-dibromo-8-thiatricyclo[4.3.2.01,6]undecane
SMILESBr[C@@H]1C[C@]23CC[C@@]2(CSC3)C[C@@H]1Br
InChIInChI=1S/C10H14Br2S/c11-7-3-9-1-2-10(9,4-8(7)12)6-13-5-9/h7-8H,1-6H2/t7-,8+,9-,10-/m0/s1
InChIKeyJVPIKUYAMFZXQP-JXUBOQSCSA-N
MW326.10 g/mol
LogP3.82
Rot. Bonds

About (1R,3S,4R,6R)-3,4-dibromo-8-thiatricyclo[4.3.2.01,6]undecane

(1R,3S,4R,6R)-3,4-dibromo-8-thiatricyclo[4.3.2.01,6]undecane (PubChem CID 98162540) has the molecular formula C10H14Br2S and a molecular weight of 326.10 g/mol. Its IUPAC name is (1R,3S,4R,6R)-3,4-dibromo-8-thiatricyclo[4.3.2.01,6]undecane.

Molecular Properties

Compound Name(1R,3S,4R,6R)-3,4-dibromo-8-thiatricyclo[4.3.2.01,6]undecane
PubChem CID98162540
Molecular FormulaC10H14Br2S
Molecular Weight326.10 g/mol
Exact Mass323.92
IUPAC Name(1R,3S,4R,6R)-3,4-dibromo-8-thiatricyclo[4.3.2.01,6]undecane
SMILESBr[C@@H]1C[C@]23CC[C@@]2(CSC3)C[C@@H]1Br
InChIInChI=1S/C10H14Br2S/c11-7-3-9-1-2-10(9,4-8(7)12)6-13-5-9/h7-8H,1-6H2/t7-,8+,9-,10-/m0/s1
InChIKeyJVPIKUYAMFZXQP-JXUBOQSCSA-N
XLogP3.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.10
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1R,3S,4R,6R)-3,4-dibromo-8-thiatricyclo[4.3.2.01,6]undecane?
The IUPAC name of (1R,3S,4R,6R)-3,4-dibromo-8-thiatricyclo[4.3.2.01,6]undecane (CID 98162540) is (1R,3S,4R,6R)-3,4-dibromo-8-thiatricyclo[4.3.2.01,6]undecane.
What is the SMILES notation for (1R,3S,4R,6R)-3,4-dibromo-8-thiatricyclo[4.3.2.01,6]undecane?
The canonical SMILES for (1R,3S,4R,6R)-3,4-dibromo-8-thiatricyclo[4.3.2.01,6]undecane is Br[C@@H]1C[C@]23CC[C@@]2(CSC3)C[C@@H]1Br.
What is the InChIKey of (1R,3S,4R,6R)-3,4-dibromo-8-thiatricyclo[4.3.2.01,6]undecane?
The InChIKey is JVPIKUYAMFZXQP-JXUBOQSCSA-N. The full InChI is InChI=1S/C10H14Br2S/c11-7-3-9-1-2-10(9,4-8(7)12)6-13-5-9/h7-8H,1-6H2/t7-,8+,9-,10-/m0/s1.
What are the key properties of (1R,3S,4R,6R)-3,4-dibromo-8-thiatricyclo[4.3.2.01,6]undecane?
(1R,3S,4R,6R)-3,4-dibromo-8-thiatricyclo[4.3.2.01,6]undecane has a molecular weight of 326.10 g/mol, XLogP of 3.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,6R)-3,4-dibromo-8-thiatricyclo[4.3.2.01,6]undecane is sourced from PubChem (CID 98162540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).