(1S)-1-(4-iodophenyl)propane-1,3-diol

C9H11IO2 — CID 71066511

IUPAC(1S)-1-(4-iodophenyl)propane-1,3-diol
SMILESOCC[C@H](O)c1ccc(I)cc1
InChIInChI=1S/C9H11IO2/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4,9,11-12H,5-6H2/t9-/m0/s1
InChIKeyNEHLLQYZGQJVJJ-VIFPVBQESA-N
MW278.09 g/mol
LogP1.71
Rot. Bonds3

About (1S)-1-(4-iodophenyl)propane-1,3-diol

(1S)-1-(4-iodophenyl)propane-1,3-diol (PubChem CID 71066511) has the molecular formula C9H11IO2 and a molecular weight of 278.09 g/mol. Its IUPAC name is (1S)-1-(4-iodophenyl)propane-1,3-diol.

Molecular Properties

Compound Name(1S)-1-(4-iodophenyl)propane-1,3-diol
PubChem CID71066511
Molecular FormulaC9H11IO2
Molecular Weight278.09 g/mol
Exact Mass277.98
IUPAC Name(1S)-1-(4-iodophenyl)propane-1,3-diol
SMILESOCC[C@H](O)c1ccc(I)cc1
InChIInChI=1S/C9H11IO2/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4,9,11-12H,5-6H2/t9-/m0/s1
InChIKeyNEHLLQYZGQJVJJ-VIFPVBQESA-N
XLogP1.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.09
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-(4-iodophenyl)propan-1-ol
CID 165357232
1-phenylpropane-1,3-diol
CID 572059
1-phenylpropane-1,3-diol;hydrobromide
CID 68975268
1-(4-iodophenyl)hex-5-en-1-ol
CID 115804427
diphospazane;1-(4-phenylphenyl)propane-1,3-diol
CID 145407356
(1R)-1-(4-hydroxyphenyl)butane-1,4-diol
CID 23836266
1-[4-(4-hydroxybutan-2-yl)phenyl]butan-1-ol
CID 66629628
1-(4-iodophenyl)-2-(4-methylphenyl)ethanol
CID 63017730
1-(4-iodophenyl)-2-nitroethanol
CID 101345465
(1S)-1-(4-chloro-3-fluorophenyl)propane-1,3-diol
CID 86696659
(1R)-1-(furan-3-yl)propane-1,3-diol
CID 124583240
2-(4-iodophenyl)propan-1-ol
CID 118041609

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-iodophenyl)propane-1,3-diol?
The IUPAC name of (1S)-1-(4-iodophenyl)propane-1,3-diol (CID 71066511) is (1S)-1-(4-iodophenyl)propane-1,3-diol.
What is the SMILES notation for (1S)-1-(4-iodophenyl)propane-1,3-diol?
The canonical SMILES for (1S)-1-(4-iodophenyl)propane-1,3-diol is OCC[C@H](O)c1ccc(I)cc1.
What is the InChIKey of (1S)-1-(4-iodophenyl)propane-1,3-diol?
The InChIKey is NEHLLQYZGQJVJJ-VIFPVBQESA-N. The full InChI is InChI=1S/C9H11IO2/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4,9,11-12H,5-6H2/t9-/m0/s1.
What are the key properties of (1S)-1-(4-iodophenyl)propane-1,3-diol?
(1S)-1-(4-iodophenyl)propane-1,3-diol has a molecular weight of 278.09 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-iodophenyl)propane-1,3-diol is sourced from PubChem (CID 71066511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).