3-(4-fluorophenyl)-4-iodo-[1]benzothiolo[2,3-c]pyran-1-one

C17H8FIO2S — CID 42632245

IUPAC3-(4-fluorophenyl)-4-iodo-[1]benzothiolo[2,3-c]pyran-1-one
SMILESO=c1oc(-c2ccc(F)cc2)c(I)c2c1sc1ccccc12
InChIInChI=1S/C17H8FIO2S/c18-10-7-5-9(6-8-10)15-14(19)13-11-3-1-2-4-12(11)22-16(13)17(20)21-15/h1-8H
InChIKeyUAYPDHHLBMPTOA-UHFFFAOYSA-N
MW422.22 g/mol
LogP5.42
Rot. Bonds1

About 3-(4-fluorophenyl)-4-iodo-[1]benzothiolo[2,3-c]pyran-1-one

3-(4-fluorophenyl)-4-iodo-[1]benzothiolo[2,3-c]pyran-1-one (PubChem CID 42632245) has the molecular formula C17H8FIO2S and a molecular weight of 422.22 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-iodo-[1]benzothiolo[2,3-c]pyran-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-iodo-[1]benzothiolo[2,3-c]pyran-1-one
PubChem CID42632245
Molecular FormulaC17H8FIO2S
Molecular Weight422.22 g/mol
Exact Mass421.93
IUPAC Name3-(4-fluorophenyl)-4-iodo-[1]benzothiolo[2,3-c]pyran-1-one
SMILESO=c1oc(-c2ccc(F)cc2)c(I)c2c1sc1ccccc12
InChIInChI=1S/C17H8FIO2S/c18-10-7-5-9(6-8-10)15-14(19)13-11-3-1-2-4-12(11)22-16(13)17(20)21-15/h1-8H
InChIKeyUAYPDHHLBMPTOA-UHFFFAOYSA-N
XLogP5.42
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.22
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-fluorophenyl)-4-iodo-[1]benzothiolo[2,3-c]pyran-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-iodo-[1]benzothiolo[2,3-c]pyran-1-one?
The IUPAC name of 3-(4-fluorophenyl)-4-iodo-[1]benzothiolo[2,3-c]pyran-1-one (CID 42632245) is 3-(4-fluorophenyl)-4-iodo-[1]benzothiolo[2,3-c]pyran-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-4-iodo-[1]benzothiolo[2,3-c]pyran-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-4-iodo-[1]benzothiolo[2,3-c]pyran-1-one is O=c1oc(-c2ccc(F)cc2)c(I)c2c1sc1ccccc12.
What is the InChIKey of 3-(4-fluorophenyl)-4-iodo-[1]benzothiolo[2,3-c]pyran-1-one?
The InChIKey is UAYPDHHLBMPTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8FIO2S/c18-10-7-5-9(6-8-10)15-14(19)13-11-3-1-2-4-12(11)22-16(13)17(20)21-15/h1-8H.
What are the key properties of 3-(4-fluorophenyl)-4-iodo-[1]benzothiolo[2,3-c]pyran-1-one?
3-(4-fluorophenyl)-4-iodo-[1]benzothiolo[2,3-c]pyran-1-one has a molecular weight of 422.22 g/mol, XLogP of 5.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-iodo-[1]benzothiolo[2,3-c]pyran-1-one is sourced from PubChem (CID 42632245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).