2-(chloromethyl)-6-ethyl-1-benzothiophen-5-ol

C11H11ClOS — CID 130969973

IUPAC2-(chloromethyl)-6-ethyl-1-benzothiophen-5-ol
SMILESCCc1cc2sc(CCl)cc2cc1O
InChIInChI=1S/C11H11ClOS/c1-2-7-5-11-8(4-10(7)13)3-9(6-12)14-11/h3-5,13H,2,6H2,1H3
InChIKeyZDWFFHPELKGKKK-UHFFFAOYSA-N
MW226.73 g/mol
LogP3.91
Rot. Bonds2

About 2-(chloromethyl)-6-ethyl-1-benzothiophen-5-ol

2-(chloromethyl)-6-ethyl-1-benzothiophen-5-ol (PubChem CID 130969973) has the molecular formula C11H11ClOS and a molecular weight of 226.73 g/mol. Its IUPAC name is 2-(chloromethyl)-6-ethyl-1-benzothiophen-5-ol.

Molecular Properties

Compound Name2-(chloromethyl)-6-ethyl-1-benzothiophen-5-ol
PubChem CID130969973
Molecular FormulaC11H11ClOS
Molecular Weight226.73 g/mol
Exact Mass226.02
IUPAC Name2-(chloromethyl)-6-ethyl-1-benzothiophen-5-ol
SMILESCCc1cc2sc(CCl)cc2cc1O
InChIInChI=1S/C11H11ClOS/c1-2-7-5-11-8(4-10(7)13)3-9(6-12)14-11/h3-5,13H,2,6H2,1H3
InChIKeyZDWFFHPELKGKKK-UHFFFAOYSA-N
XLogP3.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.73
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-6-ethyl-1-benzothiophen-5-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-ethyl-1-benzothiophen-5-ol?
The IUPAC name of 2-(chloromethyl)-6-ethyl-1-benzothiophen-5-ol (CID 130969973) is 2-(chloromethyl)-6-ethyl-1-benzothiophen-5-ol.
What is the SMILES notation for 2-(chloromethyl)-6-ethyl-1-benzothiophen-5-ol?
The canonical SMILES for 2-(chloromethyl)-6-ethyl-1-benzothiophen-5-ol is CCc1cc2sc(CCl)cc2cc1O.
What is the InChIKey of 2-(chloromethyl)-6-ethyl-1-benzothiophen-5-ol?
The InChIKey is ZDWFFHPELKGKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClOS/c1-2-7-5-11-8(4-10(7)13)3-9(6-12)14-11/h3-5,13H,2,6H2,1H3.
What are the key properties of 2-(chloromethyl)-6-ethyl-1-benzothiophen-5-ol?
2-(chloromethyl)-6-ethyl-1-benzothiophen-5-ol has a molecular weight of 226.73 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-ethyl-1-benzothiophen-5-ol is sourced from PubChem (CID 130969973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).