3-bromo-7-(bromomethyl)-1-benzothiophen-6-ol

C9H6Br2OS — CID 131060149

IUPAC3-bromo-7-(bromomethyl)-1-benzothiophen-6-ol
SMILESOc1ccc2c(Br)csc2c1CBr
InChIInChI=1S/C9H6Br2OS/c10-3-6-8(12)2-1-5-7(11)4-13-9(5)6/h1-2,4,12H,3H2
InChIKeySAKAFHAJOZIVDB-UHFFFAOYSA-N
MW322.02 g/mol
LogP4.26
Rot. Bonds1

About 3-bromo-7-(bromomethyl)-1-benzothiophen-6-ol

3-bromo-7-(bromomethyl)-1-benzothiophen-6-ol (PubChem CID 131060149) has the molecular formula C9H6Br2OS and a molecular weight of 322.02 g/mol. Its IUPAC name is 3-bromo-7-(bromomethyl)-1-benzothiophen-6-ol.

Molecular Properties

Compound Name3-bromo-7-(bromomethyl)-1-benzothiophen-6-ol
PubChem CID131060149
Molecular FormulaC9H6Br2OS
Molecular Weight322.02 g/mol
Exact Mass319.85
IUPAC Name3-bromo-7-(bromomethyl)-1-benzothiophen-6-ol
SMILESOc1ccc2c(Br)csc2c1CBr
InChIInChI=1S/C9H6Br2OS/c10-3-6-8(12)2-1-5-7(11)4-13-9(5)6/h1-2,4,12H,3H2
InChIKeySAKAFHAJOZIVDB-UHFFFAOYSA-N
XLogP4.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.02
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-7-(chloromethyl)-1-benzothiophene-6-thiol
CID 131030892
3-bromo-7-(bromomethyl)-1-benzothiophen-5-ol
CID 130987984
2-(3-bromo-7-hydroxy-1-benzothiophen-6-yl)acetonitrile
CID 130884377
[7-(bromomethyl)-3-fluoro-1-benzothiophen-6-yl]methanol
CID 130878455
(3-bromo-7-chloro-1-benzothiophen-6-yl)methanol
CID 130792540
(6-bromo-3-methyl-1-benzothiophen-7-yl)methanol
CID 131014253
7-(bromomethyl)-3-fluoro-6-iodo-1-benzothiophene
CID 130914557
3-(bromomethyl)-7-ethyl-6-methyl-1-benzothiophene
CID 131053455
7-bromo-3-(bromomethyl)-1-benzothiophene-6-thiol
CID 130969279
3-bromo-4-fluoro-1-benzothiophen-7-ol
CID 131053544
4-(bromomethyl)-3-chloro-1-benzothiophen-7-ol
CID 130792308
6-bromo-7-(hydroxymethyl)-1-benzothiophen-4-ol
CID 131145125

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-(bromomethyl)-1-benzothiophen-6-ol?
The IUPAC name of 3-bromo-7-(bromomethyl)-1-benzothiophen-6-ol (CID 131060149) is 3-bromo-7-(bromomethyl)-1-benzothiophen-6-ol.
What is the SMILES notation for 3-bromo-7-(bromomethyl)-1-benzothiophen-6-ol?
The canonical SMILES for 3-bromo-7-(bromomethyl)-1-benzothiophen-6-ol is Oc1ccc2c(Br)csc2c1CBr.
What is the InChIKey of 3-bromo-7-(bromomethyl)-1-benzothiophen-6-ol?
The InChIKey is SAKAFHAJOZIVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2OS/c10-3-6-8(12)2-1-5-7(11)4-13-9(5)6/h1-2,4,12H,3H2.
What are the key properties of 3-bromo-7-(bromomethyl)-1-benzothiophen-6-ol?
3-bromo-7-(bromomethyl)-1-benzothiophen-6-ol has a molecular weight of 322.02 g/mol, XLogP of 4.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-(bromomethyl)-1-benzothiophen-6-ol is sourced from PubChem (CID 131060149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).