3-[(2-iodophenoxy)methyl]-2,3-dihydro-1-benzothiophene

C15H13IOS — CID 79220634

IUPAC3-[(2-iodophenoxy)methyl]-2,3-dihydro-1-benzothiophene
SMILESIc1ccccc1OCC1CSc2ccccc21
InChIInChI=1S/C15H13IOS/c16-13-6-2-3-7-14(13)17-9-11-10-18-15-8-4-1-5-12(11)15/h1-8,11H,9-10H2
InChIKeySMXFOODGJHWJNT-UHFFFAOYSA-N
MW368.24 g/mol
LogP4.56
Rot. Bonds3

About 3-[(2-iodophenoxy)methyl]-2,3-dihydro-1-benzothiophene

3-[(2-iodophenoxy)methyl]-2,3-dihydro-1-benzothiophene (PubChem CID 79220634) has the molecular formula C15H13IOS and a molecular weight of 368.24 g/mol. Its IUPAC name is 3-[(2-iodophenoxy)methyl]-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name3-[(2-iodophenoxy)methyl]-2,3-dihydro-1-benzothiophene
PubChem CID79220634
Molecular FormulaC15H13IOS
Molecular Weight368.24 g/mol
Exact Mass367.97
IUPAC Name3-[(2-iodophenoxy)methyl]-2,3-dihydro-1-benzothiophene
SMILESIc1ccccc1OCC1CSc2ccccc21
InChIInChI=1S/C15H13IOS/c16-13-6-2-3-7-14(13)17-9-11-10-18-15-8-4-1-5-12(11)15/h1-8,11H,9-10H2
InChIKeySMXFOODGJHWJNT-UHFFFAOYSA-N
XLogP4.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-iodophenoxy)methyl]-2,3-dihydro-1-benzothiophene?
The IUPAC name of 3-[(2-iodophenoxy)methyl]-2,3-dihydro-1-benzothiophene (CID 79220634) is 3-[(2-iodophenoxy)methyl]-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 3-[(2-iodophenoxy)methyl]-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 3-[(2-iodophenoxy)methyl]-2,3-dihydro-1-benzothiophene is Ic1ccccc1OCC1CSc2ccccc21.
What is the InChIKey of 3-[(2-iodophenoxy)methyl]-2,3-dihydro-1-benzothiophene?
The InChIKey is SMXFOODGJHWJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IOS/c16-13-6-2-3-7-14(13)17-9-11-10-18-15-8-4-1-5-12(11)15/h1-8,11H,9-10H2.
What are the key properties of 3-[(2-iodophenoxy)methyl]-2,3-dihydro-1-benzothiophene?
3-[(2-iodophenoxy)methyl]-2,3-dihydro-1-benzothiophene has a molecular weight of 368.24 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-iodophenoxy)methyl]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79220634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).