6-bromo-5-(bromomethyl)-1-benzothiophene-4-thiol

C9H6Br2S2 — CID 130821204

IUPAC6-bromo-5-(bromomethyl)-1-benzothiophene-4-thiol
SMILESSc1c(CBr)c(Br)cc2sccc12
InChIInChI=1S/C9H6Br2S2/c10-4-6-7(11)3-8-5(9(6)12)1-2-13-8/h1-3,12H,4H2
InChIKeyUWTDJSRQDGUFOU-UHFFFAOYSA-N
MW338.09 g/mol
LogP4.85
Rot. Bonds1

About 6-bromo-5-(bromomethyl)-1-benzothiophene-4-thiol

6-bromo-5-(bromomethyl)-1-benzothiophene-4-thiol (PubChem CID 130821204) has the molecular formula C9H6Br2S2 and a molecular weight of 338.09 g/mol. Its IUPAC name is 6-bromo-5-(bromomethyl)-1-benzothiophene-4-thiol.

Molecular Properties

Compound Name6-bromo-5-(bromomethyl)-1-benzothiophene-4-thiol
PubChem CID130821204
Molecular FormulaC9H6Br2S2
Molecular Weight338.09 g/mol
Exact Mass335.83
IUPAC Name6-bromo-5-(bromomethyl)-1-benzothiophene-4-thiol
SMILESSc1c(CBr)c(Br)cc2sccc12
InChIInChI=1S/C9H6Br2S2/c10-4-6-7(11)3-8-5(9(6)12)1-2-13-8/h1-3,12H,4H2
InChIKeyUWTDJSRQDGUFOU-UHFFFAOYSA-N
XLogP4.85
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.09
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-bromo-4-(bromomethyl)-5-methylsulfanyl-1-benzothiophene
CID 130788896
2-(4,6-dibromo-1-benzothiophen-5-yl)acetonitrile
CID 131076509
(6-methylsulfanyl-4-sulfanyl-1-benzothiophen-5-yl)methanol
CID 130944101
4-(bromomethyl)-5-ethyl-6-methyl-1-benzothiophene
CID 130956540
4,6-dibromo-1-benzothiophen-5-ol
CID 59580169
5-bromo-6-nitro-1-benzothiophene-4-thiol
CID 130884239
6-bromo-7-(bromomethyl)-4-methylsulfanyl-1-benzothiophene
CID 130951781
4-(hydroxymethyl)-5-sulfanyl-1-benzothiophen-6-ol
CID 131057551
5-chloro-6-(chloromethyl)-1-benzothiophene-4-thiol
CID 131146370
5-bromo-4-iodo-1-benzothiophene-6-thiol
CID 131001287
(6-bromo-4-sulfanyl-1-benzothiophen-7-yl)methanol
CID 130884273
6-(bromomethyl)-5-ethyl-4-iodo-1-benzothiophene
CID 130955965

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-(bromomethyl)-1-benzothiophene-4-thiol?
The IUPAC name of 6-bromo-5-(bromomethyl)-1-benzothiophene-4-thiol (CID 130821204) is 6-bromo-5-(bromomethyl)-1-benzothiophene-4-thiol.
What is the SMILES notation for 6-bromo-5-(bromomethyl)-1-benzothiophene-4-thiol?
The canonical SMILES for 6-bromo-5-(bromomethyl)-1-benzothiophene-4-thiol is Sc1c(CBr)c(Br)cc2sccc12.
What is the InChIKey of 6-bromo-5-(bromomethyl)-1-benzothiophene-4-thiol?
The InChIKey is UWTDJSRQDGUFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2S2/c10-4-6-7(11)3-8-5(9(6)12)1-2-13-8/h1-3,12H,4H2.
What are the key properties of 6-bromo-5-(bromomethyl)-1-benzothiophene-4-thiol?
6-bromo-5-(bromomethyl)-1-benzothiophene-4-thiol has a molecular weight of 338.09 g/mol, XLogP of 4.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-(bromomethyl)-1-benzothiophene-4-thiol is sourced from PubChem (CID 130821204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).