CID 163829331

C14H9BrIS- — CID 163829331

IUPAC—
SMILESBrc1c(C2C[I-]2)ccc2sc3ccccc3c12
InChIInChI=1S/C14H9BrIS/c15-14-8(10-7-16-10)5-6-12-13(14)9-3-1-2-4-11(9)17-12/h1-6,10H,7H2/q-1
InChIKeyYFRFHSJDAQFAKV-UHFFFAOYSA-N
MW416.10 g/mol
LogP1.96
Rot. Bonds1

About CID 163829331

CID 163829331 (PubChem CID 163829331) has the molecular formula C14H9BrIS- and a molecular weight of 416.10 g/mol.

Molecular Properties

Compound NameCID 163829331
PubChem CID163829331
Molecular FormulaC14H9BrIS-
Molecular Weight416.10 g/mol
Exact Mass414.87
IUPAC Name—
SMILESBrc1c(C2C[I-]2)ccc2sc3ccccc3c12
InChIInChI=1S/C14H9BrIS/c15-14-8(10-7-16-10)5-6-12-13(14)9-3-1-2-4-11(9)17-12/h1-6,10H,7H2/q-1
InChIKeyYFRFHSJDAQFAKV-UHFFFAOYSA-N
XLogP1.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.10
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163829331?
The IUPAC name of CID 163829331 (CID 163829331) is not available.
What is the SMILES notation for CID 163829331?
The canonical SMILES for CID 163829331 is Brc1c(C2C[I-]2)ccc2sc3ccccc3c12.
What is the InChIKey of CID 163829331?
The InChIKey is YFRFHSJDAQFAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrIS/c15-14-8(10-7-16-10)5-6-12-13(14)9-3-1-2-4-11(9)17-12/h1-6,10H,7H2/q-1.
What are the key properties of CID 163829331?
CID 163829331 has a molecular weight of 416.10 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163829331 is sourced from PubChem (CID 163829331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).