5-bromo-4-(chloromethyl)-6-methyl-1-benzothiophene

C10H8BrClS — CID 131031310

IUPAC5-bromo-4-(chloromethyl)-6-methyl-1-benzothiophene
SMILESCc1cc2sccc2c(CCl)c1Br
InChIInChI=1S/C10H8BrClS/c1-6-4-9-7(2-3-13-9)8(5-12)10(6)11/h2-4H,5H2,1H3
InChIKeyOAIRHFBRJGFCIZ-UHFFFAOYSA-N
MW275.60 g/mol
LogP4.71
Rot. Bonds1

About 5-bromo-4-(chloromethyl)-6-methyl-1-benzothiophene

5-bromo-4-(chloromethyl)-6-methyl-1-benzothiophene (PubChem CID 131031310) has the molecular formula C10H8BrClS and a molecular weight of 275.60 g/mol. Its IUPAC name is 5-bromo-4-(chloromethyl)-6-methyl-1-benzothiophene.

Molecular Properties

Compound Name5-bromo-4-(chloromethyl)-6-methyl-1-benzothiophene
PubChem CID131031310
Molecular FormulaC10H8BrClS
Molecular Weight275.60 g/mol
Exact Mass273.92
IUPAC Name5-bromo-4-(chloromethyl)-6-methyl-1-benzothiophene
SMILESCc1cc2sccc2c(CCl)c1Br
InChIInChI=1S/C10H8BrClS/c1-6-4-9-7(2-3-13-9)8(5-12)10(6)11/h2-4H,5H2,1H3
InChIKeyOAIRHFBRJGFCIZ-UHFFFAOYSA-N
XLogP4.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.60
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-bromo-4-(chloromethyl)-6-methyl-1-benzothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-4-chloro-6-methyl-1-benzothiophene
CID 130955248
[5-bromo-6-(chloromethyl)-1-benzothiophen-4-yl]methanol
CID 131145040
4-(bromomethyl)-5-ethyl-6-methyl-1-benzothiophene
CID 130956540
5-bromo-6-chloro-4-ethyl-1-benzothiophene
CID 130885317
(5-iodo-6-methyl-1-benzothiophen-4-yl)methanol
CID 130827054
4-bromo-5-methyl-1-benzothiophene
CID 119087972
4-chloro-5-(chloromethyl)-6-methoxy-1-benzothiophene
CID 130839682
(6-amino-5-bromo-1-benzothiophen-4-yl)methanol
CID 130805448
5-ethyl-4-iodo-6-methyl-1-benzothiophene
CID 130827103
6-(chloromethyl)-4-methoxy-5-methyl-1-benzothiophene
CID 130840117
[4-amino-5-(chloromethyl)-1-benzothiophen-6-yl]methanol
CID 130803320
6-bromo-4-(bromomethyl)-5-methylsulfanyl-1-benzothiophene
CID 130788896

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(chloromethyl)-6-methyl-1-benzothiophene?
The IUPAC name of 5-bromo-4-(chloromethyl)-6-methyl-1-benzothiophene (CID 131031310) is 5-bromo-4-(chloromethyl)-6-methyl-1-benzothiophene.
What is the SMILES notation for 5-bromo-4-(chloromethyl)-6-methyl-1-benzothiophene?
The canonical SMILES for 5-bromo-4-(chloromethyl)-6-methyl-1-benzothiophene is Cc1cc2sccc2c(CCl)c1Br.
What is the InChIKey of 5-bromo-4-(chloromethyl)-6-methyl-1-benzothiophene?
The InChIKey is OAIRHFBRJGFCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClS/c1-6-4-9-7(2-3-13-9)8(5-12)10(6)11/h2-4H,5H2,1H3.
What are the key properties of 5-bromo-4-(chloromethyl)-6-methyl-1-benzothiophene?
5-bromo-4-(chloromethyl)-6-methyl-1-benzothiophene has a molecular weight of 275.60 g/mol, XLogP of 4.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(chloromethyl)-6-methyl-1-benzothiophene is sourced from PubChem (CID 131031310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).