7-(chloromethyl)-6-ethyl-2-methyl-1-benzothiophene

C12H13ClS — CID 130870579

IUPAC7-(chloromethyl)-6-ethyl-2-methyl-1-benzothiophene
SMILESCCc1ccc2cc(C)sc2c1CCl
InChIInChI=1S/C12H13ClS/c1-3-9-4-5-10-6-8(2)14-12(10)11(9)7-13/h4-6H,3,7H2,1-2H3
InChIKeyIOXVWWRUJBOBNG-UHFFFAOYSA-N
MW224.76 g/mol
LogP4.51
Rot. Bonds2

About 7-(chloromethyl)-6-ethyl-2-methyl-1-benzothiophene

7-(chloromethyl)-6-ethyl-2-methyl-1-benzothiophene (PubChem CID 130870579) has the molecular formula C12H13ClS and a molecular weight of 224.76 g/mol. Its IUPAC name is 7-(chloromethyl)-6-ethyl-2-methyl-1-benzothiophene.

Molecular Properties

Compound Name7-(chloromethyl)-6-ethyl-2-methyl-1-benzothiophene
PubChem CID130870579
Molecular FormulaC12H13ClS
Molecular Weight224.76 g/mol
Exact Mass224.04
IUPAC Name7-(chloromethyl)-6-ethyl-2-methyl-1-benzothiophene
SMILESCCc1ccc2cc(C)sc2c1CCl
InChIInChI=1S/C12H13ClS/c1-3-9-4-5-10-6-8(2)14-12(10)11(9)7-13/h4-6H,3,7H2,1-2H3
InChIKeyIOXVWWRUJBOBNG-UHFFFAOYSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.76
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(chloromethyl)-6-ethyl-2-methyl-1-benzothiophene?
The IUPAC name of 7-(chloromethyl)-6-ethyl-2-methyl-1-benzothiophene (CID 130870579) is 7-(chloromethyl)-6-ethyl-2-methyl-1-benzothiophene.
What is the SMILES notation for 7-(chloromethyl)-6-ethyl-2-methyl-1-benzothiophene?
The canonical SMILES for 7-(chloromethyl)-6-ethyl-2-methyl-1-benzothiophene is CCc1ccc2cc(C)sc2c1CCl.
What is the InChIKey of 7-(chloromethyl)-6-ethyl-2-methyl-1-benzothiophene?
The InChIKey is IOXVWWRUJBOBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClS/c1-3-9-4-5-10-6-8(2)14-12(10)11(9)7-13/h4-6H,3,7H2,1-2H3.
What are the key properties of 7-(chloromethyl)-6-ethyl-2-methyl-1-benzothiophene?
7-(chloromethyl)-6-ethyl-2-methyl-1-benzothiophene has a molecular weight of 224.76 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(chloromethyl)-6-ethyl-2-methyl-1-benzothiophene is sourced from PubChem (CID 130870579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).