4-[(4-iodophenyl)methylsulfinyl]butan-2-amine

C11H16INOS — CID 81194469

IUPAC4-[(4-iodophenyl)methylsulfinyl]butan-2-amine
SMILESCC(N)CCS(=O)Cc1ccc(I)cc1
InChIInChI=1S/C11H16INOS/c1-9(13)6-7-15(14)8-10-2-4-11(12)5-3-10/h2-5,9H,6-8,13H2,1H3
InChIKeyOZRHTZWHPTWVOT-UHFFFAOYSA-N
MW337.23 g/mol
LogP2.28
Rot. Bonds5

About 4-[(4-iodophenyl)methylsulfinyl]butan-2-amine

4-[(4-iodophenyl)methylsulfinyl]butan-2-amine (PubChem CID 81194469) has the molecular formula C11H16INOS and a molecular weight of 337.23 g/mol. Its IUPAC name is 4-[(4-iodophenyl)methylsulfinyl]butan-2-amine.

Molecular Properties

Compound Name4-[(4-iodophenyl)methylsulfinyl]butan-2-amine
PubChem CID81194469
Molecular FormulaC11H16INOS
Molecular Weight337.23 g/mol
Exact Mass337.00
IUPAC Name4-[(4-iodophenyl)methylsulfinyl]butan-2-amine
SMILESCC(N)CCS(=O)Cc1ccc(I)cc1
InChIInChI=1S/C11H16INOS/c1-9(13)6-7-15(14)8-10-2-4-11(12)5-3-10/h2-5,9H,6-8,13H2,1H3
InChIKeyOZRHTZWHPTWVOT-UHFFFAOYSA-N
XLogP2.28
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-iodo-4-[(4-iodophenyl)methylsulfinylmethyl]benzene
CID 54230529
5-[(4-chlorophenyl)methylsulfinyl]pentan-2-amine
CID 114792170
1-[(4-iodophenyl)methylsulfinyl]butan-2-amine
CID 81189506
4-[[3-(trifluoromethyl)phenyl]methylsulfinyl]butan-2-amine
CID 81195470
4-(1,3-thiazol-5-ylmethylsulfinyl)butan-2-amine
CID 112645670
4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]butan-2-amine
CID 81195653
6-benzylsulfinylhexan-3-amine
CID 106807939
3-amino-5-benzylsulfinylpentanoic acid
CID 19431754
5-[(2-methylphenyl)methylsulfinyl]pentan-2-amine
CID 64659388
4-[(1-methylindazol-3-yl)methylsulfinyl]butan-2-amine
CID 81194617
[2-fluoro-5-(3-methylbutylsulfinylmethyl)phenyl]methanamine
CID 114012326
3-bromo-5-(3-methylbutylsulfinylmethyl)aniline
CID 107753873

Frequently Asked Questions

What is the IUPAC name of 4-[(4-iodophenyl)methylsulfinyl]butan-2-amine?
The IUPAC name of 4-[(4-iodophenyl)methylsulfinyl]butan-2-amine (CID 81194469) is 4-[(4-iodophenyl)methylsulfinyl]butan-2-amine.
What is the SMILES notation for 4-[(4-iodophenyl)methylsulfinyl]butan-2-amine?
The canonical SMILES for 4-[(4-iodophenyl)methylsulfinyl]butan-2-amine is CC(N)CCS(=O)Cc1ccc(I)cc1.
What is the InChIKey of 4-[(4-iodophenyl)methylsulfinyl]butan-2-amine?
The InChIKey is OZRHTZWHPTWVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16INOS/c1-9(13)6-7-15(14)8-10-2-4-11(12)5-3-10/h2-5,9H,6-8,13H2,1H3.
What are the key properties of 4-[(4-iodophenyl)methylsulfinyl]butan-2-amine?
4-[(4-iodophenyl)methylsulfinyl]butan-2-amine has a molecular weight of 337.23 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-iodophenyl)methylsulfinyl]butan-2-amine is sourced from PubChem (CID 81194469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).