3-bromo-4,6-bis(bromomethyl)-1H-benzo[c][1]benzothiole

C14H11Br3S — CID 91464396

IUPAC3-bromo-4,6-bis(bromomethyl)-1H-benzo[c][1]benzothiole
SMILESBrCC1=C2C=CC=CC23CC=C(Br)C(CBr)=C3S1
InChIInChI=1S/C14H11Br3S/c15-7-9-11(17)4-6-14-5-2-1-3-10(14)12(8-16)18-13(9)14/h1-5H,6-8H2
InChIKeyIBLOIYIXSKZNBX-UHFFFAOYSA-N
MW451.02 g/mol
LogP5.83
Rot. Bonds2

About 3-bromo-4,6-bis(bromomethyl)-1H-benzo[c][1]benzothiole

3-bromo-4,6-bis(bromomethyl)-1H-benzo[c][1]benzothiole (PubChem CID 91464396) has the molecular formula C14H11Br3S and a molecular weight of 451.02 g/mol. Its IUPAC name is 3-bromo-4,6-bis(bromomethyl)-1H-benzo[c][1]benzothiole.

Molecular Properties

Compound Name3-bromo-4,6-bis(bromomethyl)-1H-benzo[c][1]benzothiole
PubChem CID91464396
Molecular FormulaC14H11Br3S
Molecular Weight451.02 g/mol
Exact Mass447.81
IUPAC Name3-bromo-4,6-bis(bromomethyl)-1H-benzo[c][1]benzothiole
SMILESBrCC1=C2C=CC=CC23CC=C(Br)C(CBr)=C3S1
InChIInChI=1S/C14H11Br3S/c15-7-9-11(17)4-6-14-5-2-1-3-10(14)12(8-16)18-13(9)14/h1-5H,6-8H2
InChIKeyIBLOIYIXSKZNBX-UHFFFAOYSA-N
XLogP5.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.02
LogP ≤ 55.83
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 3-bromo-4,6-bis(bromomethyl)-1H-benzo[c][1]benzothiole?
The IUPAC name of 3-bromo-4,6-bis(bromomethyl)-1H-benzo[c][1]benzothiole (CID 91464396) is 3-bromo-4,6-bis(bromomethyl)-1H-benzo[c][1]benzothiole.
What is the SMILES notation for 3-bromo-4,6-bis(bromomethyl)-1H-benzo[c][1]benzothiole?
The canonical SMILES for 3-bromo-4,6-bis(bromomethyl)-1H-benzo[c][1]benzothiole is BrCC1=C2C=CC=CC23CC=C(Br)C(CBr)=C3S1.
What is the InChIKey of 3-bromo-4,6-bis(bromomethyl)-1H-benzo[c][1]benzothiole?
The InChIKey is IBLOIYIXSKZNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br3S/c15-7-9-11(17)4-6-14-5-2-1-3-10(14)12(8-16)18-13(9)14/h1-5H,6-8H2.
What are the key properties of 3-bromo-4,6-bis(bromomethyl)-1H-benzo[c][1]benzothiole?
3-bromo-4,6-bis(bromomethyl)-1H-benzo[c][1]benzothiole has a molecular weight of 451.02 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4,6-bis(bromomethyl)-1H-benzo[c][1]benzothiole is sourced from PubChem (CID 91464396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).