CID 87643127

C6H5BBrOS2 — CID 87643127

IUPAC—
SMILESBrSS[B]Oc1ccccc1
InChIInChI=1S/C6H5BBrOS2/c8-11-10-7-9-6-4-2-1-3-5-6/h1-5H
InChIKeyLPWYIMFCNBFKBC-UHFFFAOYSA-N
MW247.96 g/mol
LogP3.29
Rot. Bonds4

About CID 87643127

CID 87643127 (PubChem CID 87643127) has the molecular formula C6H5BBrOS2 and a molecular weight of 247.96 g/mol.

Molecular Properties

Compound NameCID 87643127
PubChem CID87643127
Molecular FormulaC6H5BBrOS2
Molecular Weight247.96 g/mol
Exact Mass246.91
IUPAC Name—
SMILESBrSS[B]Oc1ccccc1
InChIInChI=1S/C6H5BBrOS2/c8-11-10-7-9-6-4-2-1-3-5-6/h1-5H
InChIKeyLPWYIMFCNBFKBC-UHFFFAOYSA-N
XLogP3.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.96
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87643127?
The IUPAC name of CID 87643127 (CID 87643127) is not available.
What is the SMILES notation for CID 87643127?
The canonical SMILES for CID 87643127 is BrSS[B]Oc1ccccc1.
What is the InChIKey of CID 87643127?
The InChIKey is LPWYIMFCNBFKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BBrOS2/c8-11-10-7-9-6-4-2-1-3-5-6/h1-5H.
What are the key properties of CID 87643127?
CID 87643127 has a molecular weight of 247.96 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87643127 is sourced from PubChem (CID 87643127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).