7-bromo-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde

C10H7BrO2S — CID 130805675

IUPAC7-bromo-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1cc2cc(CO)cc(Br)c2s1
InChIInChI=1S/C10H7BrO2S/c11-9-2-6(4-12)1-7-3-8(5-13)14-10(7)9/h1-3,5,12H,4H2
InChIKeyZTSFMZLFEZNJNK-UHFFFAOYSA-N
MW271.14 g/mol
LogP2.97
Rot. Bonds2

About 7-bromo-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde

7-bromo-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde (PubChem CID 130805675) has the molecular formula C10H7BrO2S and a molecular weight of 271.14 g/mol. Its IUPAC name is 7-bromo-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name7-bromo-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
PubChem CID130805675
Molecular FormulaC10H7BrO2S
Molecular Weight271.14 g/mol
Exact Mass269.94
IUPAC Name7-bromo-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1cc2cc(CO)cc(Br)c2s1
InChIInChI=1S/C10H7BrO2S/c11-9-2-6(4-12)1-7-3-8(5-13)14-10(7)9/h1-3,5,12H,4H2
InChIKeyZTSFMZLFEZNJNK-UHFFFAOYSA-N
XLogP2.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-amino-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
CID 131218696
(7-bromo-2-iodo-1-benzothiophen-5-yl)methanol
CID 130839973
6-hydroxy-7-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
CID 131145574
6-(hydroxymethyl)-4-methyl-1-benzothiophene-2-carbaldehyde
CID 130900261
6-bromo-7-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 130951685
5-(hydroxymethyl)-6-methyl-1-benzothiophene-2-carbaldehyde
CID 131196044
6-amino-7-(bromomethyl)-1-benzothiophene-2-carbaldehyde
CID 131098336
(5,7-dibromo-1-benzothiophen-2-yl)methanol
CID 130982936
5-hydroxy-6-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
CID 130821284
4-bromo-5-(dimethylamino)thiophene-2-carbaldehyde
CID 96590788
6-bromo-5-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 130854969
5-amino-7-chloro-1-benzothiophene-2-carbaldehyde
CID 131030906

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 7-bromo-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde (CID 130805675) is 7-bromo-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 7-bromo-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 7-bromo-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde is O=Cc1cc2cc(CO)cc(Br)c2s1.
What is the InChIKey of 7-bromo-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde?
The InChIKey is ZTSFMZLFEZNJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO2S/c11-9-2-6(4-12)1-7-3-8(5-13)14-10(7)9/h1-3,5,12H,4H2.
What are the key properties of 7-bromo-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde?
7-bromo-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde has a molecular weight of 271.14 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 130805675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).