(1S,2R)-1-(4-iodophenyl)-2-(3-phenylmethoxyphenyl)-2-sulfanylethanol

C21H19IO2S — CID 11271176

IUPAC(1S,2R)-1-(4-iodophenyl)-2-(3-phenylmethoxyphenyl)-2-sulfanylethanol
SMILESO[C@@H](c1ccc(I)cc1)[C@H](S)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H19IO2S/c22-18-11-9-16(10-12-18)20(23)21(25)17-7-4-8-19(13-17)24-14-15-5-2-1-3-6-15/h1-13,20-21,23,25H,14H2/t20-,21+/m0/s1
InChIKeyFXAQTFOESPTYTK-LEWJYISDSA-N
MW462.35 g/mol
LogP5.57
Rot. Bonds6

About (1S,2R)-1-(4-iodophenyl)-2-(3-phenylmethoxyphenyl)-2-sulfanylethanol

(1S,2R)-1-(4-iodophenyl)-2-(3-phenylmethoxyphenyl)-2-sulfanylethanol (PubChem CID 11271176) has the molecular formula C21H19IO2S and a molecular weight of 462.35 g/mol. Its IUPAC name is (1S,2R)-1-(4-iodophenyl)-2-(3-phenylmethoxyphenyl)-2-sulfanylethanol.

Molecular Properties

Compound Name(1S,2R)-1-(4-iodophenyl)-2-(3-phenylmethoxyphenyl)-2-sulfanylethanol
PubChem CID11271176
Molecular FormulaC21H19IO2S
Molecular Weight462.35 g/mol
Exact Mass462.02
IUPAC Name(1S,2R)-1-(4-iodophenyl)-2-(3-phenylmethoxyphenyl)-2-sulfanylethanol
SMILESO[C@@H](c1ccc(I)cc1)[C@H](S)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H19IO2S/c22-18-11-9-16(10-12-18)20(23)21(25)17-7-4-8-19(13-17)24-14-15-5-2-1-3-6-15/h1-13,20-21,23,25H,14H2/t20-,21+/m0/s1
InChIKeyFXAQTFOESPTYTK-LEWJYISDSA-N
XLogP5.57
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.35
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (1S,2R)-1-(4-iodophenyl)-2-(3-phenylmethoxyphenyl)-2-sulfanylethanol 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

1-[3-[(4-iodophenyl)methoxy]phenyl]ethanol
CID 65476801
1-(3-phenylmethoxyphenyl)propane-1,2-diol
CID 137375721
(1S,2R)-1-amino-1-(3-phenylmethoxyphenyl)propan-2-ol
CID 171270166
(2R)-2-amino-2-(3-phenylmethoxyphenyl)ethanol
CID 66515455
(3,5-dimethoxyphenyl)-(3-phenylmethoxyphenyl)methanol
CID 69204493
[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-[(3-phenylmethoxyphenyl)methyl]azanium
CID 7311571
2-[hydroxy-(3-phenylmethoxyphenyl)methyl]butanoic acid
CID 67882455
(3-phenylmethoxyphenyl)-thiophen-2-ylmethanol
CID 2904667
3-hydroxy-3-(3-phenylmethoxyphenyl)propanamide
CID 68644594
2-methyl-1-(3-phenylmethoxyphenyl)hexan-1-ol
CID 21288530
3,5-bis(3-phenylmethoxyphenyl)heptan-4-one
CID 139719265
1-amino-2-(4-phenylmethoxyphenyl)ethane-1,2-diol
CID 70474392

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(4-iodophenyl)-2-(3-phenylmethoxyphenyl)-2-sulfanylethanol?
The IUPAC name of (1S,2R)-1-(4-iodophenyl)-2-(3-phenylmethoxyphenyl)-2-sulfanylethanol (CID 11271176) is (1S,2R)-1-(4-iodophenyl)-2-(3-phenylmethoxyphenyl)-2-sulfanylethanol.
What is the SMILES notation for (1S,2R)-1-(4-iodophenyl)-2-(3-phenylmethoxyphenyl)-2-sulfanylethanol?
The canonical SMILES for (1S,2R)-1-(4-iodophenyl)-2-(3-phenylmethoxyphenyl)-2-sulfanylethanol is O[C@@H](c1ccc(I)cc1)[C@H](S)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of (1S,2R)-1-(4-iodophenyl)-2-(3-phenylmethoxyphenyl)-2-sulfanylethanol?
The InChIKey is FXAQTFOESPTYTK-LEWJYISDSA-N. The full InChI is InChI=1S/C21H19IO2S/c22-18-11-9-16(10-12-18)20(23)21(25)17-7-4-8-19(13-17)24-14-15-5-2-1-3-6-15/h1-13,20-21,23,25H,14H2/t20-,21+/m0/s1.
What are the key properties of (1S,2R)-1-(4-iodophenyl)-2-(3-phenylmethoxyphenyl)-2-sulfanylethanol?
(1S,2R)-1-(4-iodophenyl)-2-(3-phenylmethoxyphenyl)-2-sulfanylethanol has a molecular weight of 462.35 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(4-iodophenyl)-2-(3-phenylmethoxyphenyl)-2-sulfanylethanol is sourced from PubChem (CID 11271176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).