3-(bromomethyl)-5-chloro-1-benzothiophen-4-ol

C9H6BrClOS — CID 130792713

IUPAC3-(bromomethyl)-5-chloro-1-benzothiophen-4-ol
SMILESOc1c(Cl)ccc2scc(CBr)c12
InChIInChI=1S/C9H6BrClOS/c10-3-5-4-13-7-2-1-6(11)9(12)8(5)7/h1-2,4,12H,3H2
InChIKeyUXYXOCQHWCCUSJ-UHFFFAOYSA-N
MW277.57 g/mol
LogP4.16
Rot. Bonds1

About 3-(bromomethyl)-5-chloro-1-benzothiophen-4-ol

3-(bromomethyl)-5-chloro-1-benzothiophen-4-ol (PubChem CID 130792713) has the molecular formula C9H6BrClOS and a molecular weight of 277.57 g/mol. Its IUPAC name is 3-(bromomethyl)-5-chloro-1-benzothiophen-4-ol.

Molecular Properties

Compound Name3-(bromomethyl)-5-chloro-1-benzothiophen-4-ol
PubChem CID130792713
Molecular FormulaC9H6BrClOS
Molecular Weight277.57 g/mol
Exact Mass275.90
IUPAC Name3-(bromomethyl)-5-chloro-1-benzothiophen-4-ol
SMILESOc1c(Cl)ccc2scc(CBr)c12
InChIInChI=1S/C9H6BrClOS/c10-3-5-4-13-7-2-1-6(11)9(12)8(5)7/h1-2,4,12H,3H2
InChIKeyUXYXOCQHWCCUSJ-UHFFFAOYSA-N
XLogP4.16
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.57
LogP ≤ 54.16
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-(bromomethyl)-4-chloro-5-fluoro-1-benzothiophene
CID 131075995
3-(bromomethyl)-4,7-dichloro-1-benzothiophene
CID 91881957
[3-(bromomethyl)-4-chloro-1-benzothiophen-6-yl]methanol
CID 131014350
5-bromo-3-(bromomethyl)-4-iodo-1-benzothiophene
CID 130901201
3-(bromomethyl)-7-chloro-1-benzothiophen-4-amine
CID 91881962
[4-bromo-5-(bromomethyl)-1-benzothiophen-3-yl]methanol
CID 130885352
[5-chloro-4-(chloromethyl)-1-benzothiophen-3-yl]methanol
CID 131123869
3-(bromomethyl)-5-ethyl-1-benzothiophen-4-amine
CID 130826444
5-bromo-3-(bromomethyl)-1-benzothiophene-4-carbaldehyde
CID 130969989
4-bromo-3-(bromomethyl)-1-benzothiophen-6-ol
CID 131145133
4-(bromomethyl)-3-chloro-1-benzothiophen-7-ol
CID 130792308
4-(bromomethyl)-6-chloro-1-benzothiophen-3-ol
CID 131031214

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-chloro-1-benzothiophen-4-ol?
The IUPAC name of 3-(bromomethyl)-5-chloro-1-benzothiophen-4-ol (CID 130792713) is 3-(bromomethyl)-5-chloro-1-benzothiophen-4-ol.
What is the SMILES notation for 3-(bromomethyl)-5-chloro-1-benzothiophen-4-ol?
The canonical SMILES for 3-(bromomethyl)-5-chloro-1-benzothiophen-4-ol is Oc1c(Cl)ccc2scc(CBr)c12.
What is the InChIKey of 3-(bromomethyl)-5-chloro-1-benzothiophen-4-ol?
The InChIKey is UXYXOCQHWCCUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClOS/c10-3-5-4-13-7-2-1-6(11)9(12)8(5)7/h1-2,4,12H,3H2.
What are the key properties of 3-(bromomethyl)-5-chloro-1-benzothiophen-4-ol?
3-(bromomethyl)-5-chloro-1-benzothiophen-4-ol has a molecular weight of 277.57 g/mol, XLogP of 4.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-chloro-1-benzothiophen-4-ol is sourced from PubChem (CID 130792713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).