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

C14H12Br2S — CID 90761412

IUPAC4,6-bis(bromomethyl)-1H-benzo[c][1]benzothiole
SMILESBrCC1=C2SC(CBr)=C3C=CC=CC32CC=C1
InChIInChI=1S/C14H12Br2S/c15-8-10-4-3-7-14-6-2-1-5-11(14)12(9-16)17-13(10)14/h1-6H,7-9H2
InChIKeyPRLFRSGDQPAGAH-UHFFFAOYSA-N
MW372.13 g/mol
LogP5.10
Rot. Bonds2

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

4,6-bis(bromomethyl)-1H-benzo[c][1]benzothiole (PubChem CID 90761412) has the molecular formula C14H12Br2S and a molecular weight of 372.13 g/mol. Its IUPAC name is 4,6-bis(bromomethyl)-1H-benzo[c][1]benzothiole.

Molecular Properties

Compound Name4,6-bis(bromomethyl)-1H-benzo[c][1]benzothiole
PubChem CID90761412
Molecular FormulaC14H12Br2S
Molecular Weight372.13 g/mol
Exact Mass369.90
IUPAC Name4,6-bis(bromomethyl)-1H-benzo[c][1]benzothiole
SMILESBrCC1=C2SC(CBr)=C3C=CC=CC32CC=C1
InChIInChI=1S/C14H12Br2S/c15-8-10-4-3-7-14-6-2-1-5-11(14)12(9-16)17-13(10)14/h1-6H,7-9H2
InChIKeyPRLFRSGDQPAGAH-UHFFFAOYSA-N
XLogP5.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.13
LogP ≤ 55.10
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 4,6-bis(bromomethyl)-1H-benzo[c][1]benzothiole?
The IUPAC name of 4,6-bis(bromomethyl)-1H-benzo[c][1]benzothiole (CID 90761412) is 4,6-bis(bromomethyl)-1H-benzo[c][1]benzothiole.
What is the SMILES notation for 4,6-bis(bromomethyl)-1H-benzo[c][1]benzothiole?
The canonical SMILES for 4,6-bis(bromomethyl)-1H-benzo[c][1]benzothiole is BrCC1=C2SC(CBr)=C3C=CC=CC32CC=C1.
What is the InChIKey of 4,6-bis(bromomethyl)-1H-benzo[c][1]benzothiole?
The InChIKey is PRLFRSGDQPAGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2S/c15-8-10-4-3-7-14-6-2-1-5-11(14)12(9-16)17-13(10)14/h1-6H,7-9H2.
What are the key properties of 4,6-bis(bromomethyl)-1H-benzo[c][1]benzothiole?
4,6-bis(bromomethyl)-1H-benzo[c][1]benzothiole has a molecular weight of 372.13 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(bromomethyl)-1H-benzo[c][1]benzothiole is sourced from PubChem (CID 90761412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).