4-(chloromethyl)-3-ethyl-2-iodo-1-benzothiophene

C11H10ClIS — CID 131218656

IUPAC4-(chloromethyl)-3-ethyl-2-iodo-1-benzothiophene
SMILESCCc1c(I)sc2cccc(CCl)c12
InChIInChI=1S/C11H10ClIS/c1-2-8-10-7(6-12)4-3-5-9(10)14-11(8)13/h3-5H,2,6H2,1H3
InChIKeyPNFRGLNXXMYMSE-UHFFFAOYSA-N
MW336.63 g/mol
LogP4.81
Rot. Bonds2

About 4-(chloromethyl)-3-ethyl-2-iodo-1-benzothiophene

4-(chloromethyl)-3-ethyl-2-iodo-1-benzothiophene (PubChem CID 131218656) has the molecular formula C11H10ClIS and a molecular weight of 336.63 g/mol. Its IUPAC name is 4-(chloromethyl)-3-ethyl-2-iodo-1-benzothiophene.

Molecular Properties

Compound Name4-(chloromethyl)-3-ethyl-2-iodo-1-benzothiophene
PubChem CID131218656
Molecular FormulaC11H10ClIS
Molecular Weight336.63 g/mol
Exact Mass335.92
IUPAC Name4-(chloromethyl)-3-ethyl-2-iodo-1-benzothiophene
SMILESCCc1c(I)sc2cccc(CCl)c12
InChIInChI=1S/C11H10ClIS/c1-2-8-10-7(6-12)4-3-5-9(10)14-11(8)13/h3-5H,2,6H2,1H3
InChIKeyPNFRGLNXXMYMSE-UHFFFAOYSA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.63
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-3-ethyl-2-iodo-1-benzothiophene?
The IUPAC name of 4-(chloromethyl)-3-ethyl-2-iodo-1-benzothiophene (CID 131218656) is 4-(chloromethyl)-3-ethyl-2-iodo-1-benzothiophene.
What is the SMILES notation for 4-(chloromethyl)-3-ethyl-2-iodo-1-benzothiophene?
The canonical SMILES for 4-(chloromethyl)-3-ethyl-2-iodo-1-benzothiophene is CCc1c(I)sc2cccc(CCl)c12.
What is the InChIKey of 4-(chloromethyl)-3-ethyl-2-iodo-1-benzothiophene?
The InChIKey is PNFRGLNXXMYMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClIS/c1-2-8-10-7(6-12)4-3-5-9(10)14-11(8)13/h3-5H,2,6H2,1H3.
What are the key properties of 4-(chloromethyl)-3-ethyl-2-iodo-1-benzothiophene?
4-(chloromethyl)-3-ethyl-2-iodo-1-benzothiophene has a molecular weight of 336.63 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-3-ethyl-2-iodo-1-benzothiophene is sourced from PubChem (CID 131218656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).