(3R,4R,8S,9R)-3,4,8,9-tetrabromo-12-thiatricyclo[4.4.3.01,6]tridecane

C12H16Br4S — CID 98163035

IUPAC(3R,4R,8S,9R)-3,4,8,9-tetrabromo-12-thiatricyclo[4.4.3.01,6]tridecane
SMILESBrC1CC23CSCC2(C[C@H]1Br)C[C@H](Br)[C@H](Br)C3
InChIInChI=1S/C12H16Br4S/c13-7-1-11-2-9(15)10(16)4-12(11,3-8(7)14)6-17-5-11/h7-10H,1-6H2/t7-,8+,9+,10?,11?,12?/m0/s1
InChIKeyAQSPUIQUKLGURA-WSTLSYOSSA-N
MW511.94 g/mol
LogP5.35
Rot. Bonds

About (3R,4R,8S,9R)-3,4,8,9-tetrabromo-12-thiatricyclo[4.4.3.01,6]tridecane

(3R,4R,8S,9R)-3,4,8,9-tetrabromo-12-thiatricyclo[4.4.3.01,6]tridecane (PubChem CID 98163035) has the molecular formula C12H16Br4S and a molecular weight of 511.94 g/mol. Its IUPAC name is (3R,4R,8S,9R)-3,4,8,9-tetrabromo-12-thiatricyclo[4.4.3.01,6]tridecane.

Molecular Properties

Compound Name(3R,4R,8S,9R)-3,4,8,9-tetrabromo-12-thiatricyclo[4.4.3.01,6]tridecane
PubChem CID98163035
Molecular FormulaC12H16Br4S
Molecular Weight511.94 g/mol
Exact Mass507.77
IUPAC Name(3R,4R,8S,9R)-3,4,8,9-tetrabromo-12-thiatricyclo[4.4.3.01,6]tridecane
SMILESBrC1CC23CSCC2(C[C@H]1Br)C[C@H](Br)[C@H](Br)C3
InChIInChI=1S/C12H16Br4S/c13-7-1-11-2-9(15)10(16)4-12(11,3-8(7)14)6-17-5-11/h7-10H,1-6H2/t7-,8+,9+,10?,11?,12?/m0/s1
InChIKeyAQSPUIQUKLGURA-WSTLSYOSSA-N
XLogP5.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.94
LogP ≤ 55.35
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 (3R,4R,8S,9R)-3,4,8,9-tetrabromo-12-thiatricyclo[4.4.3.01,6]tridecane?
The IUPAC name of (3R,4R,8S,9R)-3,4,8,9-tetrabromo-12-thiatricyclo[4.4.3.01,6]tridecane (CID 98163035) is (3R,4R,8S,9R)-3,4,8,9-tetrabromo-12-thiatricyclo[4.4.3.01,6]tridecane.
What is the SMILES notation for (3R,4R,8S,9R)-3,4,8,9-tetrabromo-12-thiatricyclo[4.4.3.01,6]tridecane?
The canonical SMILES for (3R,4R,8S,9R)-3,4,8,9-tetrabromo-12-thiatricyclo[4.4.3.01,6]tridecane is BrC1CC23CSCC2(C[C@H]1Br)C[C@H](Br)[C@H](Br)C3.
What is the InChIKey of (3R,4R,8S,9R)-3,4,8,9-tetrabromo-12-thiatricyclo[4.4.3.01,6]tridecane?
The InChIKey is AQSPUIQUKLGURA-WSTLSYOSSA-N. The full InChI is InChI=1S/C12H16Br4S/c13-7-1-11-2-9(15)10(16)4-12(11,3-8(7)14)6-17-5-11/h7-10H,1-6H2/t7-,8+,9+,10?,11?,12?/m0/s1.
What are the key properties of (3R,4R,8S,9R)-3,4,8,9-tetrabromo-12-thiatricyclo[4.4.3.01,6]tridecane?
(3R,4R,8S,9R)-3,4,8,9-tetrabromo-12-thiatricyclo[4.4.3.01,6]tridecane has a molecular weight of 511.94 g/mol, XLogP of 5.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,8S,9R)-3,4,8,9-tetrabromo-12-thiatricyclo[4.4.3.01,6]tridecane is sourced from PubChem (CID 98163035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).