4-[(4-iodophenyl)methyl]thiolan-3-ol

C11H13IOS — CID 83190503

IUPAC4-[(4-iodophenyl)methyl]thiolan-3-ol
SMILESOC1CSCC1Cc1ccc(I)cc1
InChIInChI=1S/C11H13IOS/c12-10-3-1-8(2-4-10)5-9-6-14-7-11(9)13/h1-4,9,11,13H,5-7H2
InChIKeyDATAWIJQIJDEGS-UHFFFAOYSA-N
MW320.20 g/mol
LogP2.56
Rot. Bonds2

About 4-[(4-iodophenyl)methyl]thiolan-3-ol

4-[(4-iodophenyl)methyl]thiolan-3-ol (PubChem CID 83190503) has the molecular formula C11H13IOS and a molecular weight of 320.20 g/mol. Its IUPAC name is 4-[(4-iodophenyl)methyl]thiolan-3-ol.

Molecular Properties

Compound Name4-[(4-iodophenyl)methyl]thiolan-3-ol
PubChem CID83190503
Molecular FormulaC11H13IOS
Molecular Weight320.20 g/mol
Exact Mass319.97
IUPAC Name4-[(4-iodophenyl)methyl]thiolan-3-ol
SMILESOC1CSCC1Cc1ccc(I)cc1
InChIInChI=1S/C11H13IOS/c12-10-3-1-8(2-4-10)5-9-6-14-7-11(9)13/h1-4,9,11,13H,5-7H2
InChIKeyDATAWIJQIJDEGS-UHFFFAOYSA-N
XLogP2.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.20
LogP ≤ 52.56
H-Bond Donors ≤ 51
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 4-[(4-iodophenyl)methyl]thiolan-3-ol?
The IUPAC name of 4-[(4-iodophenyl)methyl]thiolan-3-ol (CID 83190503) is 4-[(4-iodophenyl)methyl]thiolan-3-ol.
What is the SMILES notation for 4-[(4-iodophenyl)methyl]thiolan-3-ol?
The canonical SMILES for 4-[(4-iodophenyl)methyl]thiolan-3-ol is OC1CSCC1Cc1ccc(I)cc1.
What is the InChIKey of 4-[(4-iodophenyl)methyl]thiolan-3-ol?
The InChIKey is DATAWIJQIJDEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IOS/c12-10-3-1-8(2-4-10)5-9-6-14-7-11(9)13/h1-4,9,11,13H,5-7H2.
What are the key properties of 4-[(4-iodophenyl)methyl]thiolan-3-ol?
4-[(4-iodophenyl)methyl]thiolan-3-ol has a molecular weight of 320.20 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-iodophenyl)methyl]thiolan-3-ol is sourced from PubChem (CID 83190503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).