2-(dibromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole

C15H8Br2S2 — CID 68517786

IUPAC2-(dibromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole
SMILESBrC(Br)c1ccc2c(c1)sc1c3ccccc3sc21
InChIInChI=1S/C15H8Br2S2/c16-15(17)8-5-6-10-12(7-8)19-13-9-3-1-2-4-11(9)18-14(10)13/h1-7,15H
InChIKeyFTJJXTCJKRZGGD-UHFFFAOYSA-N
MW412.17 g/mol
LogP7.06
Rot. Bonds1

About 2-(dibromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole

2-(dibromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole (PubChem CID 68517786) has the molecular formula C15H8Br2S2 and a molecular weight of 412.17 g/mol. Its IUPAC name is 2-(dibromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole.

Molecular Properties

Compound Name2-(dibromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID68517786
Molecular FormulaC15H8Br2S2
Molecular Weight412.17 g/mol
Exact Mass409.84
IUPAC Name2-(dibromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole
SMILESBrC(Br)c1ccc2c(c1)sc1c3ccccc3sc21
InChIInChI=1S/C15H8Br2S2/c16-15(17)8-5-6-10-12(7-8)19-13-9-3-1-2-4-11(9)18-14(10)13/h1-7,15H
InChIKeyFTJJXTCJKRZGGD-UHFFFAOYSA-N
XLogP7.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.17
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(dibromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(dibromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole?
The IUPAC name of 2-(dibromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole (CID 68517786) is 2-(dibromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole.
What is the SMILES notation for 2-(dibromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole?
The canonical SMILES for 2-(dibromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole is BrC(Br)c1ccc2c(c1)sc1c3ccccc3sc21.
What is the InChIKey of 2-(dibromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole?
The InChIKey is FTJJXTCJKRZGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Br2S2/c16-15(17)8-5-6-10-12(7-8)19-13-9-3-1-2-4-11(9)18-14(10)13/h1-7,15H.
What are the key properties of 2-(dibromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole?
2-(dibromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole has a molecular weight of 412.17 g/mol, XLogP of 7.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole is sourced from PubChem (CID 68517786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).