5-bromo-3-(chloromethyl)-4-methoxy-1-benzothiophene

C10H8BrClOS — CID 130884238

IUPAC5-bromo-3-(chloromethyl)-4-methoxy-1-benzothiophene
SMILESCOc1c(Br)ccc2scc(CCl)c12
InChIInChI=1S/C10H8BrClOS/c1-13-10-7(11)2-3-8-9(10)6(4-12)5-14-8/h2-3,5H,4H2,1H3
InChIKeyJCPIPKVLGXIENX-UHFFFAOYSA-N
MW291.60 g/mol
LogP4.41
Rot. Bonds2

About 5-bromo-3-(chloromethyl)-4-methoxy-1-benzothiophene

5-bromo-3-(chloromethyl)-4-methoxy-1-benzothiophene (PubChem CID 130884238) has the molecular formula C10H8BrClOS and a molecular weight of 291.60 g/mol. Its IUPAC name is 5-bromo-3-(chloromethyl)-4-methoxy-1-benzothiophene.

Molecular Properties

Compound Name5-bromo-3-(chloromethyl)-4-methoxy-1-benzothiophene
PubChem CID130884238
Molecular FormulaC10H8BrClOS
Molecular Weight291.60 g/mol
Exact Mass289.92
IUPAC Name5-bromo-3-(chloromethyl)-4-methoxy-1-benzothiophene
SMILESCOc1c(Br)ccc2scc(CCl)c12
InChIInChI=1S/C10H8BrClOS/c1-13-10-7(11)2-3-8-9(10)6(4-12)5-14-8/h2-3,5H,4H2,1H3
InChIKeyJCPIPKVLGXIENX-UHFFFAOYSA-N
XLogP4.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.60
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-bromo-3-(chloromethyl)-4-methoxy-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

4-bromo-3-(chloromethyl)-5-methylsulfanyl-1-benzothiophene
CID 130788668
1-bromo-4-(chloromethyl)-3-iodo-2-methoxybenzene
CID 171010289
1,4-dibromo-2,3-dimethoxybenzene
CID 15784959
3,5-dichloro-4-methoxy-1-benzothiophene
CID 130865286
3-(chloromethyl)-4-sulfanyl-1-benzothiophene-5-carbonitrile
CID 130987967
5-bromo-3-(bromomethyl)-4-iodo-1-benzothiophene
CID 130901201
3-bromo-5-methoxy-1-benzothiophen-4-ol
CID 131034350
6-bromo-2-(chloromethyl)-7-methoxy-1-benzothiophene
CID 131030911
2-(chloromethyl)benzo[f]thiochromen-1-one
CID 15235366
4-bromo-5-(chloromethyl)-1-benzothiophene-3-carbonitrile
CID 130971923
3-amino-4-methoxy-1-benzothiophen-5-ol
CID 130792504
7-bromo-5-(chloromethyl)-6-methoxy-1-benzothiophene
CID 130821104

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(chloromethyl)-4-methoxy-1-benzothiophene?
The IUPAC name of 5-bromo-3-(chloromethyl)-4-methoxy-1-benzothiophene (CID 130884238) is 5-bromo-3-(chloromethyl)-4-methoxy-1-benzothiophene.
What is the SMILES notation for 5-bromo-3-(chloromethyl)-4-methoxy-1-benzothiophene?
The canonical SMILES for 5-bromo-3-(chloromethyl)-4-methoxy-1-benzothiophene is COc1c(Br)ccc2scc(CCl)c12.
What is the InChIKey of 5-bromo-3-(chloromethyl)-4-methoxy-1-benzothiophene?
The InChIKey is JCPIPKVLGXIENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClOS/c1-13-10-7(11)2-3-8-9(10)6(4-12)5-14-8/h2-3,5H,4H2,1H3.
What are the key properties of 5-bromo-3-(chloromethyl)-4-methoxy-1-benzothiophene?
5-bromo-3-(chloromethyl)-4-methoxy-1-benzothiophene has a molecular weight of 291.60 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(chloromethyl)-4-methoxy-1-benzothiophene is sourced from PubChem (CID 130884238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).