2-[(S)-amino(thiophen-3-yl)methyl]-4,6-diiodophenol

C11H9I2NOS — CID 171215887

IUPAC2-[(S)-amino(thiophen-3-yl)methyl]-4,6-diiodophenol
SMILESN[C@H](c1ccsc1)c1cc(I)cc(I)c1O
InChIInChI=1S/C11H9I2NOS/c12-7-3-8(11(15)9(13)4-7)10(14)6-1-2-16-5-6/h1-5,10,15H,14H2/t10-/m1/s1
InChIKeyZWEIJYRJDWWUER-SNVBAGLBSA-N
MW457.07 g/mol
LogP3.71
Rot. Bonds2

About 2-[(S)-amino(thiophen-3-yl)methyl]-4,6-diiodophenol

2-[(S)-amino(thiophen-3-yl)methyl]-4,6-diiodophenol (PubChem CID 171215887) has the molecular formula C11H9I2NOS and a molecular weight of 457.07 g/mol. Its IUPAC name is 2-[(S)-amino(thiophen-3-yl)methyl]-4,6-diiodophenol.

Molecular Properties

Compound Name2-[(S)-amino(thiophen-3-yl)methyl]-4,6-diiodophenol
PubChem CID171215887
Molecular FormulaC11H9I2NOS
Molecular Weight457.07 g/mol
Exact Mass456.85
IUPAC Name2-[(S)-amino(thiophen-3-yl)methyl]-4,6-diiodophenol
SMILESN[C@H](c1ccsc1)c1cc(I)cc(I)c1O
InChIInChI=1S/C11H9I2NOS/c12-7-3-8(11(15)9(13)4-7)10(14)6-1-2-16-5-6/h1-5,10,15H,14H2/t10-/m1/s1
InChIKeyZWEIJYRJDWWUER-SNVBAGLBSA-N
XLogP3.71
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.07
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[(R)-amino(thiophen-3-yl)methyl]-2,6-diiodophenol;hydrochloride
CID 171235478
2-[(R)-amino(thiophen-2-yl)methyl]-4,6-diiodophenol;hydrochloride
CID 171235519
2-[(R)-amino(thiophen-3-yl)methyl]-4,6-dichlorophenol;hydrochloride
CID 171217231
3-[(R)-amino(thiophen-3-yl)methyl]benzene-1,2-diol
CID 171220543
2-[(R)-amino(thiophen-3-yl)methyl]-4-fluoro-6-methylphenol
CID 171224998
2-[(S)-amino(thiophen-3-yl)methyl]-4-chloro-6-methylphenol;hydrochloride
CID 171215002
4-[(S)-amino(thiophen-3-yl)methyl]-2,6-dibromophenol
CID 171200005
2-[(S)-amino(thiophen-3-yl)methyl]-6-chlorophenol
CID 171204756
4-[(R)-amino(thiophen-3-yl)methyl]-3-fluorophenol;hydrochloride
CID 171218710
4-[(S)-amino(thiophen-3-yl)methyl]-3-fluorophenol;hydrochloride
CID 171199193
2-[(S)-amino(thiophen-3-yl)methyl]-4-methylphenol
CID 171202323
2-[(R)-amino(thiophen-3-yl)methyl]-6-fluorophenol;hydrochloride
CID 171218453

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(thiophen-3-yl)methyl]-4,6-diiodophenol?
The IUPAC name of 2-[(S)-amino(thiophen-3-yl)methyl]-4,6-diiodophenol (CID 171215887) is 2-[(S)-amino(thiophen-3-yl)methyl]-4,6-diiodophenol.
What is the SMILES notation for 2-[(S)-amino(thiophen-3-yl)methyl]-4,6-diiodophenol?
The canonical SMILES for 2-[(S)-amino(thiophen-3-yl)methyl]-4,6-diiodophenol is N[C@H](c1ccsc1)c1cc(I)cc(I)c1O.
What is the InChIKey of 2-[(S)-amino(thiophen-3-yl)methyl]-4,6-diiodophenol?
The InChIKey is ZWEIJYRJDWWUER-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H9I2NOS/c12-7-3-8(11(15)9(13)4-7)10(14)6-1-2-16-5-6/h1-5,10,15H,14H2/t10-/m1/s1.
What are the key properties of 2-[(S)-amino(thiophen-3-yl)methyl]-4,6-diiodophenol?
2-[(S)-amino(thiophen-3-yl)methyl]-4,6-diiodophenol has a molecular weight of 457.07 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(thiophen-3-yl)methyl]-4,6-diiodophenol is sourced from PubChem (CID 171215887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).