5-(bromomethyl)-7-methoxy-1-benzothiophene-3-thiol

C10H9BrOS2 — CID 130870300

IUPAC5-(bromomethyl)-7-methoxy-1-benzothiophene-3-thiol
SMILESCOc1cc(CBr)cc2c(S)csc12
InChIInChI=1S/C10H9BrOS2/c1-12-8-3-6(4-11)2-7-9(13)5-14-10(7)8/h2-3,5,13H,4H2,1H3
InChIKeyBZYLHSSPHYQIPT-UHFFFAOYSA-N
MW289.22 g/mol
LogP4.09
Rot. Bonds2

About 5-(bromomethyl)-7-methoxy-1-benzothiophene-3-thiol

5-(bromomethyl)-7-methoxy-1-benzothiophene-3-thiol (PubChem CID 130870300) has the molecular formula C10H9BrOS2 and a molecular weight of 289.22 g/mol. Its IUPAC name is 5-(bromomethyl)-7-methoxy-1-benzothiophene-3-thiol.

Molecular Properties

Compound Name5-(bromomethyl)-7-methoxy-1-benzothiophene-3-thiol
PubChem CID130870300
Molecular FormulaC10H9BrOS2
Molecular Weight289.22 g/mol
Exact Mass287.93
IUPAC Name5-(bromomethyl)-7-methoxy-1-benzothiophene-3-thiol
SMILESCOc1cc(CBr)cc2c(S)csc12
InChIInChI=1S/C10H9BrOS2/c1-12-8-3-6(4-11)2-7-9(13)5-14-10(7)8/h2-3,5,13H,4H2,1H3
InChIKeyBZYLHSSPHYQIPT-UHFFFAOYSA-N
XLogP4.09
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(bromomethyl)-7-methoxy-1-benzothiophene-3-thiol with MolForge

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

Launch Full Analysis

Related Compounds

5-(bromomethyl)-3-fluoro-7-methoxy-1-benzothiophene
CID 130878487
5-(bromomethyl)-1,2,3-tri((113C)methoxy)benzene
CID 71752807
5-(bromomethyl)-2-ethoxy-1,3-dimethoxybenzene
CID 43516810
4-(bromomethyl)-5-methoxy-1-benzothiophene-3-thiol
CID 130839251
5-(bromomethyl)-1-benzothiophene-3,7-diol
CID 130826553
6-(bromomethyl)-5-ethyl-1-benzothiophene-3-thiol
CID 131033947
7-bromo-3-(bromomethyl)-5-ethyl-1-benzothiophene
CID 130870265
5,7-dimethyl-1-benzothiophene-3-thiol
CID 130865916
[7-amino-5-(bromomethyl)-1-benzothiophen-3-yl]methanol
CID 131191545
2-[4-(bromomethyl)-2,6-dimethoxyphenoxy]acetonitrile
CID 43516832
6-fluoro-3-methoxy-1-benzothiophene-7-thiol
CID 130827059
7-(chloromethyl)-3-methoxy-1-benzothiophene-6-thiol
CID 131146664

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-7-methoxy-1-benzothiophene-3-thiol?
The IUPAC name of 5-(bromomethyl)-7-methoxy-1-benzothiophene-3-thiol (CID 130870300) is 5-(bromomethyl)-7-methoxy-1-benzothiophene-3-thiol.
What is the SMILES notation for 5-(bromomethyl)-7-methoxy-1-benzothiophene-3-thiol?
The canonical SMILES for 5-(bromomethyl)-7-methoxy-1-benzothiophene-3-thiol is COc1cc(CBr)cc2c(S)csc12.
What is the InChIKey of 5-(bromomethyl)-7-methoxy-1-benzothiophene-3-thiol?
The InChIKey is BZYLHSSPHYQIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrOS2/c1-12-8-3-6(4-11)2-7-9(13)5-14-10(7)8/h2-3,5,13H,4H2,1H3.
What are the key properties of 5-(bromomethyl)-7-methoxy-1-benzothiophene-3-thiol?
5-(bromomethyl)-7-methoxy-1-benzothiophene-3-thiol has a molecular weight of 289.22 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-7-methoxy-1-benzothiophene-3-thiol is sourced from PubChem (CID 130870300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).