5-(bromomethyl)-3-chloro-6-ethyl-1-benzothiophene

C11H10BrClS — CID 130840069

IUPAC5-(bromomethyl)-3-chloro-6-ethyl-1-benzothiophene
SMILESCCc1cc2scc(Cl)c2cc1CBr
InChIInChI=1S/C11H10BrClS/c1-2-7-4-11-9(3-8(7)5-12)10(13)6-14-11/h3-4,6H,2,5H2,1H3
InChIKeyZPVAZFTXCROBPT-UHFFFAOYSA-N
MW289.62 g/mol
LogP5.01
Rot. Bonds2

About 5-(bromomethyl)-3-chloro-6-ethyl-1-benzothiophene

5-(bromomethyl)-3-chloro-6-ethyl-1-benzothiophene (PubChem CID 130840069) has the molecular formula C11H10BrClS and a molecular weight of 289.62 g/mol. Its IUPAC name is 5-(bromomethyl)-3-chloro-6-ethyl-1-benzothiophene.

Molecular Properties

Compound Name5-(bromomethyl)-3-chloro-6-ethyl-1-benzothiophene
PubChem CID130840069
Molecular FormulaC11H10BrClS
Molecular Weight289.62 g/mol
Exact Mass287.94
IUPAC Name5-(bromomethyl)-3-chloro-6-ethyl-1-benzothiophene
SMILESCCc1cc2scc(Cl)c2cc1CBr
InChIInChI=1S/C11H10BrClS/c1-2-7-4-11-9(3-8(7)5-12)10(13)6-14-11/h3-4,6H,2,5H2,1H3
InChIKeyZPVAZFTXCROBPT-UHFFFAOYSA-N
XLogP5.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.62
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-(bromomethyl)-5-ethyl-1-benzothiophene-3-thiol
CID 131033947
3-chloro-6-ethyl-1-benzothiophene
CID 91757441
5-bromo-3,6-dichloro-1-benzothiophene
CID 131053565
(5-ethyl-3-iodo-1-benzothiophen-6-yl)methanol
CID 130816909
3-chloro-5-(chloromethyl)-1-benzothiophene-6-carbonitrile
CID 130956888
4-(bromomethyl)-3-chloro-1-benzothiophen-6-amine
CID 130878499
6-bromo-4-chloro-3-ethyl-1-benzothiophene
CID 131119385
5-(bromomethyl)-6-methyl-1-benzothiophen-3-amine
CID 130883990
3-chloro-6-ethyl-1-benzothiophen-7-ol
CID 130865255
5-(bromomethyl)-1-benzothiophene-3,6-diol
CID 131191603
3-bromo-6-(bromomethyl)-4-ethyl-1-benzothiophene
CID 131098238
3-bromo-6-chloro-5-(chloromethyl)-1-benzothiophene
CID 131138182

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-3-chloro-6-ethyl-1-benzothiophene?
The IUPAC name of 5-(bromomethyl)-3-chloro-6-ethyl-1-benzothiophene (CID 130840069) is 5-(bromomethyl)-3-chloro-6-ethyl-1-benzothiophene.
What is the SMILES notation for 5-(bromomethyl)-3-chloro-6-ethyl-1-benzothiophene?
The canonical SMILES for 5-(bromomethyl)-3-chloro-6-ethyl-1-benzothiophene is CCc1cc2scc(Cl)c2cc1CBr.
What is the InChIKey of 5-(bromomethyl)-3-chloro-6-ethyl-1-benzothiophene?
The InChIKey is ZPVAZFTXCROBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClS/c1-2-7-4-11-9(3-8(7)5-12)10(13)6-14-11/h3-4,6H,2,5H2,1H3.
What are the key properties of 5-(bromomethyl)-3-chloro-6-ethyl-1-benzothiophene?
5-(bromomethyl)-3-chloro-6-ethyl-1-benzothiophene has a molecular weight of 289.62 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-3-chloro-6-ethyl-1-benzothiophene is sourced from PubChem (CID 130840069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).