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

C11H11ClOS — CID 130840117

IUPAC6-(chloromethyl)-4-methoxy-5-methyl-1-benzothiophene
SMILESCOc1c(C)c(CCl)cc2sccc12
InChIInChI=1S/C11H11ClOS/c1-7-8(6-12)5-10-9(3-4-14-10)11(7)13-2/h3-5H,6H2,1-2H3
InChIKeyBBSYDLJTGLNXMG-UHFFFAOYSA-N
MW226.73 g/mol
LogP3.96
Rot. Bonds2

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

6-(chloromethyl)-4-methoxy-5-methyl-1-benzothiophene (PubChem CID 130840117) has the molecular formula C11H11ClOS and a molecular weight of 226.73 g/mol. Its IUPAC name is 6-(chloromethyl)-4-methoxy-5-methyl-1-benzothiophene.

Molecular Properties

Compound Name6-(chloromethyl)-4-methoxy-5-methyl-1-benzothiophene
PubChem CID130840117
Molecular FormulaC11H11ClOS
Molecular Weight226.73 g/mol
Exact Mass226.02
IUPAC Name6-(chloromethyl)-4-methoxy-5-methyl-1-benzothiophene
SMILESCOc1c(C)c(CCl)cc2sccc12
InChIInChI=1S/C11H11ClOS/c1-7-8(6-12)5-10-9(3-4-14-10)11(7)13-2/h3-5H,6H2,1-2H3
InChIKeyBBSYDLJTGLNXMG-UHFFFAOYSA-N
XLogP3.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.73
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,6-dimethoxy-4-methyl-1-benzothiophene
CID 131080478
5-chloro-6-(chloromethyl)-1-benzothiophene-4-thiol
CID 131146370
4-chloro-6-(chloromethyl)-5-iodo-1-benzothiophene
CID 131138214
7-(chloromethyl)-5-iodo-4-methoxy-1-benzothiophene
CID 131122640
4-chloro-5-(chloromethyl)-6-methoxy-1-benzothiophene
CID 130839682
6-(chloromethyl)-4-iodo-7-methyl-1-benzothiophene
CID 131218792
5-(chloromethyl)-7-iodo-6-methyl-1-benzothiophene
CID 131002195
[5-bromo-6-(chloromethyl)-1-benzothiophen-4-yl]methanol
CID 131145040
4-chloro-6-fluoro-5-methoxy-1-benzothiophene
CID 130985220
5-bromo-6-iodo-4-methoxy-1-benzothiophene
CID 131059967
6-amino-4-methoxy-1-benzothiophen-5-ol
CID 84666228
7-bromo-5-(chloromethyl)-6-methoxy-1-benzothiophene
CID 130821104

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-4-methoxy-5-methyl-1-benzothiophene?
The IUPAC name of 6-(chloromethyl)-4-methoxy-5-methyl-1-benzothiophene (CID 130840117) is 6-(chloromethyl)-4-methoxy-5-methyl-1-benzothiophene.
What is the SMILES notation for 6-(chloromethyl)-4-methoxy-5-methyl-1-benzothiophene?
The canonical SMILES for 6-(chloromethyl)-4-methoxy-5-methyl-1-benzothiophene is COc1c(C)c(CCl)cc2sccc12.
What is the InChIKey of 6-(chloromethyl)-4-methoxy-5-methyl-1-benzothiophene?
The InChIKey is BBSYDLJTGLNXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClOS/c1-7-8(6-12)5-10-9(3-4-14-10)11(7)13-2/h3-5H,6H2,1-2H3.
What are the key properties of 6-(chloromethyl)-4-methoxy-5-methyl-1-benzothiophene?
6-(chloromethyl)-4-methoxy-5-methyl-1-benzothiophene has a molecular weight of 226.73 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-4-methoxy-5-methyl-1-benzothiophene is sourced from PubChem (CID 130840117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).