3-iodo-2-phenyl-1-benzothiophene

C14H9IS — CID 11302118

IUPAC3-iodo-2-phenyl-1-benzothiophene
SMILESIc1c(-c2ccccc2)sc2ccccc12
InChIInChI=1S/C14H9IS/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
InChIKeyVKWCJRHRCYLJRR-UHFFFAOYSA-N
MW336.20 g/mol
LogP5.17
Rot. Bonds1

About 3-iodo-2-phenyl-1-benzothiophene

3-iodo-2-phenyl-1-benzothiophene (PubChem CID 11302118) has the molecular formula C14H9IS and a molecular weight of 336.20 g/mol. Its IUPAC name is 3-iodo-2-phenyl-1-benzothiophene.

Molecular Properties

Compound Name3-iodo-2-phenyl-1-benzothiophene
PubChem CID11302118
Molecular FormulaC14H9IS
Molecular Weight336.20 g/mol
Exact Mass335.95
IUPAC Name3-iodo-2-phenyl-1-benzothiophene
SMILESIc1c(-c2ccccc2)sc2ccccc12
InChIInChI=1S/C14H9IS/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
InChIKeyVKWCJRHRCYLJRR-UHFFFAOYSA-N
XLogP5.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.20
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-iodo-2-phenyl-1-benzothiophene?
The IUPAC name of 3-iodo-2-phenyl-1-benzothiophene (CID 11302118) is 3-iodo-2-phenyl-1-benzothiophene.
What is the SMILES notation for 3-iodo-2-phenyl-1-benzothiophene?
The canonical SMILES for 3-iodo-2-phenyl-1-benzothiophene is Ic1c(-c2ccccc2)sc2ccccc12.
What is the InChIKey of 3-iodo-2-phenyl-1-benzothiophene?
The InChIKey is VKWCJRHRCYLJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9IS/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H.
What are the key properties of 3-iodo-2-phenyl-1-benzothiophene?
3-iodo-2-phenyl-1-benzothiophene has a molecular weight of 336.20 g/mol, XLogP of 5.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2-phenyl-1-benzothiophene is sourced from PubChem (CID 11302118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).