2-(chloromethyl)-4-ethyl-7-fluoro-1-benzothiophene

C11H10ClFS — CID 130885296

IUPAC2-(chloromethyl)-4-ethyl-7-fluoro-1-benzothiophene
SMILESCCc1ccc(F)c2sc(CCl)cc12
InChIInChI=1S/C11H10ClFS/c1-2-7-3-4-10(13)11-9(7)5-8(6-12)14-11/h3-5H,2,6H2,1H3
InChIKeyPOUVJLIESYTAPT-UHFFFAOYSA-N
MW228.72 g/mol
LogP4.34
Rot. Bonds2

About 2-(chloromethyl)-4-ethyl-7-fluoro-1-benzothiophene

2-(chloromethyl)-4-ethyl-7-fluoro-1-benzothiophene (PubChem CID 130885296) has the molecular formula C11H10ClFS and a molecular weight of 228.72 g/mol. Its IUPAC name is 2-(chloromethyl)-4-ethyl-7-fluoro-1-benzothiophene.

Molecular Properties

Compound Name2-(chloromethyl)-4-ethyl-7-fluoro-1-benzothiophene
PubChem CID130885296
Molecular FormulaC11H10ClFS
Molecular Weight228.72 g/mol
Exact Mass228.02
IUPAC Name2-(chloromethyl)-4-ethyl-7-fluoro-1-benzothiophene
SMILESCCc1ccc(F)c2sc(CCl)cc12
InChIInChI=1S/C11H10ClFS/c1-2-7-3-4-10(13)11-9(7)5-8(6-12)14-11/h3-5H,2,6H2,1H3
InChIKeyPOUVJLIESYTAPT-UHFFFAOYSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 54.34
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 2-(chloromethyl)-4-ethyl-7-fluoro-1-benzothiophene?
The IUPAC name of 2-(chloromethyl)-4-ethyl-7-fluoro-1-benzothiophene (CID 130885296) is 2-(chloromethyl)-4-ethyl-7-fluoro-1-benzothiophene.
What is the SMILES notation for 2-(chloromethyl)-4-ethyl-7-fluoro-1-benzothiophene?
The canonical SMILES for 2-(chloromethyl)-4-ethyl-7-fluoro-1-benzothiophene is CCc1ccc(F)c2sc(CCl)cc12.
What is the InChIKey of 2-(chloromethyl)-4-ethyl-7-fluoro-1-benzothiophene?
The InChIKey is POUVJLIESYTAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFS/c1-2-7-3-4-10(13)11-9(7)5-8(6-12)14-11/h3-5H,2,6H2,1H3.
What are the key properties of 2-(chloromethyl)-4-ethyl-7-fluoro-1-benzothiophene?
2-(chloromethyl)-4-ethyl-7-fluoro-1-benzothiophene has a molecular weight of 228.72 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-ethyl-7-fluoro-1-benzothiophene is sourced from PubChem (CID 130885296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).