4-(chloromethyl)-3-methoxy-7-methyl-1-benzothiophene

C11H11ClOS — CID 130898608

IUPAC4-(chloromethyl)-3-methoxy-7-methyl-1-benzothiophene
SMILESCOc1csc2c(C)ccc(CCl)c12
InChIInChI=1S/C11H11ClOS/c1-7-3-4-8(5-12)10-9(13-2)6-14-11(7)10/h3-4,6H,5H2,1-2H3
InChIKeyQRMTZKSEMCXYCL-UHFFFAOYSA-N
MW226.73 g/mol
LogP3.96
Rot. Bonds2

About 4-(chloromethyl)-3-methoxy-7-methyl-1-benzothiophene

4-(chloromethyl)-3-methoxy-7-methyl-1-benzothiophene (PubChem CID 130898608) has the molecular formula C11H11ClOS and a molecular weight of 226.73 g/mol. Its IUPAC name is 4-(chloromethyl)-3-methoxy-7-methyl-1-benzothiophene.

Molecular Properties

Compound Name4-(chloromethyl)-3-methoxy-7-methyl-1-benzothiophene
PubChem CID130898608
Molecular FormulaC11H11ClOS
Molecular Weight226.73 g/mol
Exact Mass226.02
IUPAC Name4-(chloromethyl)-3-methoxy-7-methyl-1-benzothiophene
SMILESCOc1csc2c(C)ccc(CCl)c12
InChIInChI=1S/C11H11ClOS/c1-7-3-4-8(5-12)10-9(13-2)6-14-11(7)10/h3-4,6H,5H2,1-2H3
InChIKeyQRMTZKSEMCXYCL-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'}

Analyze 4-(chloromethyl)-3-methoxy-7-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

7-(chloromethyl)-4-fluoro-3-methoxy-1-benzothiophene
CID 131146423
6-(chloromethyl)-3-methoxy-1-benzothiophen-7-amine
CID 131215542
3-fluoro-7-methoxy-4-methyl-1-benzothiophene
CID 130883958
7-chloro-3-(chloromethyl)-6-methoxy-1-benzothiophene
CID 131029505
3-(chloromethyl)-6-methoxy-1-benzothiophen-7-amine
CID 131190920
7-(chloromethyl)-4-methoxy-2-methyl-1-benzothiophene
CID 130985677
3-methoxy-5-methyl-1-benzothiophene-4-carbonitrile
CID 131197251
2-(3-fluoro-7-methyl-1-benzothiophen-4-yl)acetonitrile
CID 131053966
7-(chloromethyl)-3-methoxy-1-benzothiophene-6-thiol
CID 131146664
7-chloro-4-(chloromethyl)-3-methylsulfanyl-1-benzothiophene
CID 131030878
1-chloro-5-(chloromethyl)-2-methoxy-4-methylbenzene
CID 82470035
1-chloro-5-(chloromethyl)-4-methoxy-2-methylbenzene
CID 82470034

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-3-methoxy-7-methyl-1-benzothiophene?
The IUPAC name of 4-(chloromethyl)-3-methoxy-7-methyl-1-benzothiophene (CID 130898608) is 4-(chloromethyl)-3-methoxy-7-methyl-1-benzothiophene.
What is the SMILES notation for 4-(chloromethyl)-3-methoxy-7-methyl-1-benzothiophene?
The canonical SMILES for 4-(chloromethyl)-3-methoxy-7-methyl-1-benzothiophene is COc1csc2c(C)ccc(CCl)c12.
What is the InChIKey of 4-(chloromethyl)-3-methoxy-7-methyl-1-benzothiophene?
The InChIKey is QRMTZKSEMCXYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClOS/c1-7-3-4-8(5-12)10-9(13-2)6-14-11(7)10/h3-4,6H,5H2,1-2H3.
What are the key properties of 4-(chloromethyl)-3-methoxy-7-methyl-1-benzothiophene?
4-(chloromethyl)-3-methoxy-7-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 4-(chloromethyl)-3-methoxy-7-methyl-1-benzothiophene is sourced from PubChem (CID 130898608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).