4-iodo-3,4-dihydro-2H-thiochromene

C9H9IS — CID 70353401

IUPAC4-iodo-3,4-dihydro-2H-thiochromene
SMILESIC1CCSc2ccccc21
InChIInChI=1S/C9H9IS/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4,8H,5-6H2
InChIKeyOVSZODDWAUACSM-UHFFFAOYSA-N
MW276.14 g/mol
LogP3.66
Rot. Bonds

About 4-iodo-3,4-dihydro-2H-thiochromene

4-iodo-3,4-dihydro-2H-thiochromene (PubChem CID 70353401) has the molecular formula C9H9IS and a molecular weight of 276.14 g/mol. Its IUPAC name is 4-iodo-3,4-dihydro-2H-thiochromene.

Molecular Properties

Compound Name4-iodo-3,4-dihydro-2H-thiochromene
PubChem CID70353401
Molecular FormulaC9H9IS
Molecular Weight276.14 g/mol
Exact Mass275.95
IUPAC Name4-iodo-3,4-dihydro-2H-thiochromene
SMILESIC1CCSc2ccccc21
InChIInChI=1S/C9H9IS/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4,8H,5-6H2
InChIKeyOVSZODDWAUACSM-UHFFFAOYSA-N
XLogP3.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.14
LogP ≤ 53.66
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-iodo-3,4-dihydro-2H-thiochromene?
The IUPAC name of 4-iodo-3,4-dihydro-2H-thiochromene (CID 70353401) is 4-iodo-3,4-dihydro-2H-thiochromene.
What is the SMILES notation for 4-iodo-3,4-dihydro-2H-thiochromene?
The canonical SMILES for 4-iodo-3,4-dihydro-2H-thiochromene is IC1CCSc2ccccc21.
What is the InChIKey of 4-iodo-3,4-dihydro-2H-thiochromene?
The InChIKey is OVSZODDWAUACSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IS/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4,8H,5-6H2.
What are the key properties of 4-iodo-3,4-dihydro-2H-thiochromene?
4-iodo-3,4-dihydro-2H-thiochromene has a molecular weight of 276.14 g/mol, XLogP of 3.66, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3,4-dihydro-2H-thiochromene is sourced from PubChem (CID 70353401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).