7-chloro-6-(chloromethyl)-2-iodo-1-benzothiophene

C9H5Cl2IS — CID 130969342

IUPAC7-chloro-6-(chloromethyl)-2-iodo-1-benzothiophene
SMILESClCc1ccc2cc(I)sc2c1Cl
InChIInChI=1S/C9H5Cl2IS/c10-4-6-2-1-5-3-7(12)13-9(5)8(6)11/h1-3H,4H2
InChIKeyNEAGGTVQFNMNGO-UHFFFAOYSA-N
MW343.02 g/mol
LogP4.90
Rot. Bonds1

About 7-chloro-6-(chloromethyl)-2-iodo-1-benzothiophene

7-chloro-6-(chloromethyl)-2-iodo-1-benzothiophene (PubChem CID 130969342) has the molecular formula C9H5Cl2IS and a molecular weight of 343.02 g/mol. Its IUPAC name is 7-chloro-6-(chloromethyl)-2-iodo-1-benzothiophene.

Molecular Properties

Compound Name7-chloro-6-(chloromethyl)-2-iodo-1-benzothiophene
PubChem CID130969342
Molecular FormulaC9H5Cl2IS
Molecular Weight343.02 g/mol
Exact Mass341.85
IUPAC Name7-chloro-6-(chloromethyl)-2-iodo-1-benzothiophene
SMILESClCc1ccc2cc(I)sc2c1Cl
InChIInChI=1S/C9H5Cl2IS/c10-4-6-2-1-5-3-7(12)13-9(5)8(6)11/h1-3H,4H2
InChIKeyNEAGGTVQFNMNGO-UHFFFAOYSA-N
XLogP4.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.02
LogP ≤ 54.90
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 7-chloro-6-(chloromethyl)-2-iodo-1-benzothiophene?
The IUPAC name of 7-chloro-6-(chloromethyl)-2-iodo-1-benzothiophene (CID 130969342) is 7-chloro-6-(chloromethyl)-2-iodo-1-benzothiophene.
What is the SMILES notation for 7-chloro-6-(chloromethyl)-2-iodo-1-benzothiophene?
The canonical SMILES for 7-chloro-6-(chloromethyl)-2-iodo-1-benzothiophene is ClCc1ccc2cc(I)sc2c1Cl.
What is the InChIKey of 7-chloro-6-(chloromethyl)-2-iodo-1-benzothiophene?
The InChIKey is NEAGGTVQFNMNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2IS/c10-4-6-2-1-5-3-7(12)13-9(5)8(6)11/h1-3H,4H2.
What are the key properties of 7-chloro-6-(chloromethyl)-2-iodo-1-benzothiophene?
7-chloro-6-(chloromethyl)-2-iodo-1-benzothiophene has a molecular weight of 343.02 g/mol, XLogP of 4.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-(chloromethyl)-2-iodo-1-benzothiophene is sourced from PubChem (CID 130969342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).