3-[(S)-(4-fluorophenyl)sulfinyl]-5-iodo-2-methyl-1-benzofuran

C15H10FIO2S — CID 139079051

IUPAC3-[(S)-(4-fluorophenyl)sulfinyl]-5-iodo-2-methyl-1-benzofuran
SMILESCc1oc2ccc(I)cc2c1[S@@](=O)c1ccc(F)cc1
InChIInChI=1S/C15H10FIO2S/c1-9-15(13-8-11(17)4-7-14(13)19-9)20(18)12-5-2-10(16)3-6-12/h2-8H,1H3/t20-/m0/s1
InChIKeyNBIRKDAAANRIQX-FQEVSTJZSA-N
MW400.21 g/mol
LogP4.65
Rot. Bonds2

About 3-[(S)-(4-fluorophenyl)sulfinyl]-5-iodo-2-methyl-1-benzofuran

3-[(S)-(4-fluorophenyl)sulfinyl]-5-iodo-2-methyl-1-benzofuran (PubChem CID 139079051) has the molecular formula C15H10FIO2S and a molecular weight of 400.21 g/mol. Its IUPAC name is 3-[(S)-(4-fluorophenyl)sulfinyl]-5-iodo-2-methyl-1-benzofuran.

Molecular Properties

Compound Name3-[(S)-(4-fluorophenyl)sulfinyl]-5-iodo-2-methyl-1-benzofuran
PubChem CID139079051
Molecular FormulaC15H10FIO2S
Molecular Weight400.21 g/mol
Exact Mass399.94
IUPAC Name3-[(S)-(4-fluorophenyl)sulfinyl]-5-iodo-2-methyl-1-benzofuran
SMILESCc1oc2ccc(I)cc2c1[S@@](=O)c1ccc(F)cc1
InChIInChI=1S/C15H10FIO2S/c1-9-15(13-8-11(17)4-7-14(13)19-9)20(18)12-5-2-10(16)3-6-12/h2-8H,1H3/t20-/m0/s1
InChIKeyNBIRKDAAANRIQX-FQEVSTJZSA-N
XLogP4.65
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.21
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(S)-(4-fluorophenyl)sulfinyl]-5-iodo-2-methyl-1-benzofuran with MolForge

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

Launch Full Analysis

Related Compounds

3-(4-fluorophenyl)sulfonyl-5-iodo-2-methyl-1-benzofuran
CID 90874732
2-(4-fluorophenyl)-5-iodo-3-[(R)-methylsulfinyl]-1-benzofuran
CID 139078206
5-bromo-2-methyl-3-[(S)-phenylsulfinyl]-1-benzofuran
CID 139072564
5-cyclohexyl-3-[(R)-(3-fluorophenyl)sulfinyl]-2-methyl-1-benzofuran
CID 139085700
3-(benzenesulfinyl)-5-cyclohexyl-2-methyl-1-benzofuran
CID 123511581
2,5-dimethyl-3-[(S)-methylsulfinyl]-1-benzofuran
CID 139071712
ethyl 2-(5-iodo-3-methylsulfinyl-1-benzofuran-2-yl)acetate
CID 91427944
(5-fluoro-3-methyl-1-benzofuran-2-yl)-(4-iodophenyl)methanone
CID 103606798
4-(4-fluorophenyl)sulfinyl-7-iodo-1,2-dihydronaphthalene
CID 122669108
3-(benzenesulfinyl)-2,5,7-trimethyl-1-benzofuran
CID 90983368
5-cyclohexyl-2-(4-fluorophenyl)-3-[(R)-phenylsulfinyl]-1-benzofuran
CID 139085974
[3-(4-fluorophenyl)sulfinyl-5-methylphenyl]azanium;methanol
CID 143476580

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(4-fluorophenyl)sulfinyl]-5-iodo-2-methyl-1-benzofuran?
The IUPAC name of 3-[(S)-(4-fluorophenyl)sulfinyl]-5-iodo-2-methyl-1-benzofuran (CID 139079051) is 3-[(S)-(4-fluorophenyl)sulfinyl]-5-iodo-2-methyl-1-benzofuran.
What is the SMILES notation for 3-[(S)-(4-fluorophenyl)sulfinyl]-5-iodo-2-methyl-1-benzofuran?
The canonical SMILES for 3-[(S)-(4-fluorophenyl)sulfinyl]-5-iodo-2-methyl-1-benzofuran is Cc1oc2ccc(I)cc2c1[S@@](=O)c1ccc(F)cc1.
What is the InChIKey of 3-[(S)-(4-fluorophenyl)sulfinyl]-5-iodo-2-methyl-1-benzofuran?
The InChIKey is NBIRKDAAANRIQX-FQEVSTJZSA-N. The full InChI is InChI=1S/C15H10FIO2S/c1-9-15(13-8-11(17)4-7-14(13)19-9)20(18)12-5-2-10(16)3-6-12/h2-8H,1H3/t20-/m0/s1.
What are the key properties of 3-[(S)-(4-fluorophenyl)sulfinyl]-5-iodo-2-methyl-1-benzofuran?
3-[(S)-(4-fluorophenyl)sulfinyl]-5-iodo-2-methyl-1-benzofuran has a molecular weight of 400.21 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(4-fluorophenyl)sulfinyl]-5-iodo-2-methyl-1-benzofuran is sourced from PubChem (CID 139079051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).