5-(bromomethyl)-7-iodo-1-benzothiophene-6-thiol

C9H6BrIS2 — CID 130956690

IUPAC5-(bromomethyl)-7-iodo-1-benzothiophene-6-thiol
SMILESSc1c(CBr)cc2ccsc2c1I
InChIInChI=1S/C9H6BrIS2/c10-4-6-3-5-1-2-13-9(5)7(11)8(6)12/h1-3,12H,4H2
InChIKeyXIPQXORJFGGRIH-UHFFFAOYSA-N
MW385.09 g/mol
LogP4.69
Rot. Bonds1

About 5-(bromomethyl)-7-iodo-1-benzothiophene-6-thiol

5-(bromomethyl)-7-iodo-1-benzothiophene-6-thiol (PubChem CID 130956690) has the molecular formula C9H6BrIS2 and a molecular weight of 385.09 g/mol. Its IUPAC name is 5-(bromomethyl)-7-iodo-1-benzothiophene-6-thiol.

Molecular Properties

Compound Name5-(bromomethyl)-7-iodo-1-benzothiophene-6-thiol
PubChem CID130956690
Molecular FormulaC9H6BrIS2
Molecular Weight385.09 g/mol
Exact Mass383.81
IUPAC Name5-(bromomethyl)-7-iodo-1-benzothiophene-6-thiol
SMILESSc1c(CBr)cc2ccsc2c1I
InChIInChI=1S/C9H6BrIS2/c10-4-6-3-5-1-2-13-9(5)7(11)8(6)12/h1-3,12H,4H2
InChIKeyXIPQXORJFGGRIH-UHFFFAOYSA-N
XLogP4.69
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.09
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-5-(bromomethyl)-1-benzothiophene-7-thiol
CID 131146093
5-ethoxy-7-iodo-1-benzothiophene-6-thiol
CID 130988096
6-(bromomethyl)-7-iodo-5-methoxy-1-benzothiophene
CID 130855156
6-bromo-5-ethyl-1-benzothiophene-7-thiol
CID 130901233
6-(bromomethyl)-4-fluoro-1-benzothiophene-7-thiol
CID 130805879
4-(bromomethyl)-6,7-diiodo-1-benzothiophene
CID 131169476
5-(hydroxymethyl)-6-sulfanyl-1-benzothiophen-7-ol
CID 131000512
5-(chloromethyl)-7-iodo-6-methyl-1-benzothiophene
CID 131002195
5-(bromomethyl)-7-methoxy-1-benzothiophen-6-ol
CID 130956494
7-(bromomethyl)-1-benzothiophene
CID 10751761
6-(bromomethyl)-5-sulfanyl-1-benzothiophen-7-ol
CID 131031347
5-bromo-7-ethoxy-1-benzothiophene-6-thiol
CID 131014234

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-7-iodo-1-benzothiophene-6-thiol?
The IUPAC name of 5-(bromomethyl)-7-iodo-1-benzothiophene-6-thiol (CID 130956690) is 5-(bromomethyl)-7-iodo-1-benzothiophene-6-thiol.
What is the SMILES notation for 5-(bromomethyl)-7-iodo-1-benzothiophene-6-thiol?
The canonical SMILES for 5-(bromomethyl)-7-iodo-1-benzothiophene-6-thiol is Sc1c(CBr)cc2ccsc2c1I.
What is the InChIKey of 5-(bromomethyl)-7-iodo-1-benzothiophene-6-thiol?
The InChIKey is XIPQXORJFGGRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrIS2/c10-4-6-3-5-1-2-13-9(5)7(11)8(6)12/h1-3,12H,4H2.
What are the key properties of 5-(bromomethyl)-7-iodo-1-benzothiophene-6-thiol?
5-(bromomethyl)-7-iodo-1-benzothiophene-6-thiol has a molecular weight of 385.09 g/mol, XLogP of 4.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-7-iodo-1-benzothiophene-6-thiol is sourced from PubChem (CID 130956690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).