3-(bromomethyl)-6-methyl-1-benzothiophen-2-ol

C10H9BrOS — CID 130803678

IUPAC3-(bromomethyl)-6-methyl-1-benzothiophen-2-ol
SMILESCc1ccc2c(CBr)c(O)sc2c1
InChIInChI=1S/C10H9BrOS/c1-6-2-3-7-8(5-11)10(12)13-9(7)4-6/h2-4,12H,5H2,1H3
InChIKeyKZTHRECBEFSVGI-UHFFFAOYSA-N
MW257.15 g/mol
LogP3.81
Rot. Bonds1

About 3-(bromomethyl)-6-methyl-1-benzothiophen-2-ol

3-(bromomethyl)-6-methyl-1-benzothiophen-2-ol (PubChem CID 130803678) has the molecular formula C10H9BrOS and a molecular weight of 257.15 g/mol. Its IUPAC name is 3-(bromomethyl)-6-methyl-1-benzothiophen-2-ol.

Molecular Properties

Compound Name3-(bromomethyl)-6-methyl-1-benzothiophen-2-ol
PubChem CID130803678
Molecular FormulaC10H9BrOS
Molecular Weight257.15 g/mol
Exact Mass255.96
IUPAC Name3-(bromomethyl)-6-methyl-1-benzothiophen-2-ol
SMILESCc1ccc2c(CBr)c(O)sc2c1
InChIInChI=1S/C10H9BrOS/c1-6-2-3-7-8(5-11)10(12)13-9(7)4-6/h2-4,12H,5H2,1H3
InChIKeyKZTHRECBEFSVGI-UHFFFAOYSA-N
XLogP3.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.15
LogP ≤ 53.81
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

6-methyl-3-sulfanyl-1-benzothiophen-2-ol
CID 130961928
[6-(bromomethyl)-2-methyl-1-benzothiophen-3-yl]methanol
CID 131091512
2-(hydroxymethyl)-6-methyl-1-benzothiophen-3-ol
CID 130803524
3-(hydroxymethyl)-6-iodo-1-benzothiophen-2-ol
CID 130792316
2,3-difluoro-6-methyl-1-benzothiophene
CID 129075425
[2-bromo-3-(bromomethyl)-1-benzothiophen-6-yl]methanol
CID 130820854
3-ethyl-6-methyl-1-benzothiophene-2-carbaldehyde
CID 131078285
6-(chloromethyl)-3-methyl-1-benzothiophen-2-ol
CID 130971138
7,19-dimethyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene
CID 156529970
3,7-dimethyldibenzothiophene;5-hydroxy-3,7-dimethylbenzo[b]phosphindole
CID 143237418
4,7-dimethylthiochromene-2-thione
CID 12630081
2-chloro-3-fluoro-6-methyl-1-benzothiophene
CID 129075511

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-6-methyl-1-benzothiophen-2-ol?
The IUPAC name of 3-(bromomethyl)-6-methyl-1-benzothiophen-2-ol (CID 130803678) is 3-(bromomethyl)-6-methyl-1-benzothiophen-2-ol.
What is the SMILES notation for 3-(bromomethyl)-6-methyl-1-benzothiophen-2-ol?
The canonical SMILES for 3-(bromomethyl)-6-methyl-1-benzothiophen-2-ol is Cc1ccc2c(CBr)c(O)sc2c1.
What is the InChIKey of 3-(bromomethyl)-6-methyl-1-benzothiophen-2-ol?
The InChIKey is KZTHRECBEFSVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrOS/c1-6-2-3-7-8(5-11)10(12)13-9(7)4-6/h2-4,12H,5H2,1H3.
What are the key properties of 3-(bromomethyl)-6-methyl-1-benzothiophen-2-ol?
3-(bromomethyl)-6-methyl-1-benzothiophen-2-ol has a molecular weight of 257.15 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-6-methyl-1-benzothiophen-2-ol is sourced from PubChem (CID 130803678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).